Crystallography Open Database

Information card for entry 7052852

Preview

Coordinates	7052852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H44 N2 Se Si2
Calculated formula	C28 H44 N2 Se Si2
SMILES	[se]1nc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c2n1
Title of publication	Photophysical property trends for a homologous series of bis-ethynyl-substituted benzochalcogendiazoles
Authors of publication	Coombs, Benjamin A.; Lindner, Benjamin D.; Edkins, Robert M.; Rominger, Frank; Beeby, Andrew; Bunz, Uwe H. F.
Journal of publication	New Journal of Chemistry
Year of publication	2012
Journal volume	36
Journal issue	3
Pages of publication	550
a	14.751 ± 0.003 Å
b	14.938 ± 0.003 Å
c	15.035 ± 0.003 Å
α	90°
β	105.604 ± 0.005°
γ	90°
Cell volume	3190.9 ± 1.1 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0711
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
180082 (current)	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 7/05/28.	7052852.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052852.cif
37718	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 7052850, 7052851, 7052852 via cif-deposit CGI script.	7052852.cif