Crystallography Open Database

Information card for entry 8100840

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Coordinates	8100840.cif
External links	ChemSpider

Structure parameters

Formula	C16 H9 N O4
Calculated formula	C16 H9 N O4
SMILES	O=C1C(=O)C(=n2ccc(cc2)C(=O)c2ccccc2)C1=O
Title of publication	Crystal structure of 4-benzoylpyridinium-1-squarate, C~16~H~9~NO~4~
Authors of publication	Kolev, Tsonko; Yancheva, Denitsa; Kleb, D.-Chr.; Schürmann, Markus; Preut, Hans; Bleckmann, Paul
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2001
Journal volume	216
Journal issue	1
Pages of publication	65 - 66
a	14.6707 ± 0.0014 Å
b	8.1155 ± 0.0009 Å
c	10.494 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1249.4 ± 0.2 Å³
Cell temperature	291 ± 1 K
Ambient diffraction temperature	291 ± 1 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8100840.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	8100840.cif
103177	2014-02-26	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8100840.cif
100679	2014-02-06	cif/8/ (antanas@lokys.ibt.lt) Adding paper volume.	8100840.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8100840.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.	8100840.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/'	8100840.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	8100840.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.	8100840.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)	8100840.cif