Crystallography Open Database

Information card for entry 7150469

Preview

Coordinates	7150469.cif
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Common name	3
Chemical name	4,6-bis(phenylseleno)benzene-1,3-diol
Formula	C18 H14 O2 Se2
Calculated formula	C18 H14 O2 Se2
SMILES	[Se](c1c(cc(c([Se]c2ccccc2)c1)O)O)c1ccccc1
Title of publication	Relations between 77Se NMR chemical shifts of (phenylseleno)benzenes and their molecular structures derived from nine X-ray crystal structures
Authors of publication	Oddershede, Jette; Henriksen, Lars; Larsen, Sine
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2003
Journal volume	1
Journal issue	6
Pages of publication	1053
a	15.0339 ± 0.0015 Å
b	5.642 ± 0.0007 Å
c	18.9279 ± 0.0013 Å
α	90°
β	101.673 ± 0.007°
γ	90°
Cell volume	1572.3 ± 0.3 Å³
Cell temperature	122 ± 0.5 K
Ambient diffraction temperature	122 ± 0.5 K
Number of distinct elements	4
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	0.0302
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.224
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
213973 (current)	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7150469.cif
202017	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.	7150469.cif
180290	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 7/15/04.	7150469.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150469.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150469.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.	7150469.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.	7150469.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.	7150469.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/'	7150469.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150469.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.	7150469.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)	7150469.cif