Crystallography Open Database

Information card for entry 7203912

7203911 << 7203912 >> 7203913

Preview

Coordinates	7203912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H44 N4 O10 P2
Calculated formula	C60 H44 N4 O10 P2
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(cc(c([O-])c(c1)N(=O)=O)N(=O)=O)c1cc(c([O-])c(c1)N(=O)=O)N(=O)=O.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Preparation of metallic BEDT-TTF charge transfer complex of 3,3',5,5'-tetranitro-4,4'-biphenyldiol dianion (TNBP2−) having flexible molecular shape
Authors of publication	Nishimura, Kazukuni; Kondo, Tetsuo; Drozdova, Olga O.; Yamochi, Hideki; Saito, Gunzi
Journal of publication	Journal of Materials Chemistry
Year of publication	2000
Journal volume	10
Journal issue	4
Pages of publication	911
a	9.396 ± 0.002 Å
b	10.436 ± 0.002 Å
c	14.038 ± 0.003 Å
α	113.226 ± 0.009°
β	96.24 ± 0.01°
γ	94.51 ± 0.01°
Cell volume	1246.3 ± 0.5 Å³
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.071
Goodness-of-fit parameter for significantly intense reflections	1.299
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoK-alpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
295880 (current)	2024-11-12	Corrected misspelt versions of the _atom_sites_solution_hydrogens, _atom_sites_solution_primary and _atom_sites_solution_secodnary data names in entries 7115189, 7203862, 7203877, 7203912, 7203913, 7204243, 7204290, 7204292, 7238066, 7238067, 7238072, 7238073, 7238074.	7203912.cif
192778	2017-03-02	cod/ (antanas@echidna.ibt.lt) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5003). The correction was mainly focused on removing misspelt versions of the '_exptl_crystal_F_000' data item.	7203912.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7203912.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7203912.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203912.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7203912.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7203912.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7203912.cif