Crystallography Open Database

Information card for entry 7150510

Preview

Coordinates	7150510.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	9-(6-Bromo-7-oxocycloheptatrienyl)- 9,10-dicyano-10-(4,5,6-tribromocyclohex-2-enyl)- 9,10-dihydroanthracene
Formula	C29 H18 Br4 N2 O
Calculated formula	C29 H18 Br4 N2 O
SMILES	Brc1ccccc(C2(c3ccccc3C(c3ccccc23)(C#N)[C@H]2C=C[C@H](Br)[C@@H](Br)[C@@H]2Br)C#N)c1=O.Brc1ccccc(C2(c3ccccc3C(c3ccccc23)(C#N)[C@@H]2C=C[C@@H](Br)[C@H](Br)[C@H]2Br)C#N)c1=O
Title of publication	Photochemical reactions of 2-bromotropone and 2,7-dibromotropone with 9,10-dicyanoanthracene
Authors of publication	Mori, Akira; Kawakami, Hiroko; Kato, Nobuo; Wu, Shu-Ping; Takeshita, Hitoshi
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	10
Pages of publication	1730
a	11.026 ± 0.002 Å
b	23.928 ± 0.004 Å
c	9.7068 ± 0.0011 Å
α	90°
β	91.854 ± 0.012°
γ	90°
Cell volume	2559.6 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections	0.1441
Weighted residual factors for significantly intense reflections	0.1394
Goodness-of-fit parameter for all reflections	1.063
Goodness-of-fit parameter for significantly intense reflections	1.091
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202017 (current)	2017-10-14	cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	7150510.cif
180291	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/05.	7150510.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7150510.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7150510.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150510.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150510.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7150510.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7150510.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	7150510.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7150510.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150510.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7150510.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7150510.cif