Crystallography Open Database

Information card for entry 7050762

Preview

Coordinates	7050762.cif
Original paper (by DOI)	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C29 H18 N2 O6
Calculated formula	C29 H18 N2 O6
SMILES	O=C1c2c(ccc(c2)c2cc(N(=O)=O)ccc2)[C@@H]2C(=O)c3c([C@H]1C2)ccc(c3)c1cc(N(=O)=O)ccc1
Title of publication	Carbocyclic molecular clefts incorporating hydrogen bonding features
Authors of publication	Field, Jeremy D.; Turner, Peter; Harding, Margaret M.; Hatzikominos, Theano; Kim, Linda
Journal of publication	New Journal of Chemistry
Year of publication	2002
Journal volume	26
Journal issue	6
Pages of publication	720
a	7.434 ± 0.002 Å
b	9.856 ± 0.0014 Å
c	29.368 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2151.8 ± 0.9 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0787
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.56356 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7050762.cif
213973	2019-03-05	cod/ Removed potentially copyrighted or irrelevant data items from 1289 entries.	7050762.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.	7050762.cif
180061	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/07.	7050762.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7050762.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7050762.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.	7050762.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.	7050762.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	7050762.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/'	7050762.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7050762.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.	7050762.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)	7050762.cif