Crystallography Open Database

Information card for entry 7204778

7204777 << 7204778 >> 7204779

Preview

Coordinates	7204778.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Common name	none
Chemical name	3,3'-bis-(4-fluorophenyl)-3H,3'H-[2,2']biindenylidene-1,1'-dione dichloromethane solvate (1:1)
Formula	C31 H20 Cl2 F2 O2
Calculated formula	C31 H20 Cl2 F2 O2
SMILES	c1cccc2c1C(=O)/C(=C/1[C@@H](c3ccccc3C1=O)c1ccc(cc1)F)[C@@H]2c1ccc(cc1)F.C(Cl)Cl.c1cccc2c1C(=O)/C(=C/1[C@H](c3ccccc3C1=O)c1ccc(cc1)F)[C@H]2c1ccc(cc1)F.C(Cl)Cl
Title of publication	Guest-dependent photochromism of 3,3?-bis-(4-fluoro-phenyl)-3H,3?H- [2,2?]biindenylidene-1,1?-dione in its inclusion crystals
Authors of publication	Tanaka, Koichi; Yamamoto, Yohei; Caira, Mino R.
Journal of publication	CrystEngComm
Year of publication	2004
Journal volume	6
Journal issue	2
Pages of publication	1
a	9.0486 ± 0.0001 Å
b	19.3364 ± 0.0002 Å
c	14.4056 ± 0.0002 Å
α	90°
β	95.365 ± 0.001°
γ	90°
Cell volume	2509.47 ± 0.05 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 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	0.0741
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301863 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure.	7204778.cif
180378	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/47.	7204778.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7204778.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7204778.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204778.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.	7204778.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/.	7204778.cif