Crystallography Open Database

Information card for entry 4024080

Preview

Coordinates	4024080.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Br2
Calculated formula	C22 H22 Br2
SMILES	C1(C(Cc2cc(ccc12)Br)(C)C)=C1C(Cc2cc(ccc12)Br)(C)C
Title of publication	Synthesis, Structural, Spectral, and Photoswitchable Properties of cis- and trans-2,2,2',2'-Tetramethyl-1,1'-indanylindanes
Authors of publication	Toshiaki Shimasaki; Shin-ichiro Kato; Teruo Shinmyozu
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	6251 - 6254
a	8.593 Å
b	11.344 Å
c	11.883 Å
α	104.91°
β	108.71°
γ	110.08°
Cell volume	938.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4024080.cif
120074	2014-07-11	Adding DOIs to range 4/02 structures.	4024080.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4024080.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.	4024080.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	4024080.cif