Crystallography Open Database

Information card for entry 4109991

Preview

Coordinates	4109991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cl2 N2
Calculated formula	C26 H24 Cl2 N2
SMILES	[Cl-].[Cl-].[nH+]1ccc([C@H]2[C@H]([C@@H]([C@@H]2c2ccccc2)c2ccccc2)c2cc[nH+]cc2)cc1
Title of publication	Role of Cation-π Interactions in the Photodimerization of trans-4-Styrylpyridines
Authors of publication	Shinji Yamada; Naoko Uematsu; Kaori Yamashita
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12100 - 12101
a	14.3478 ± 0.0003 Å
b	9.3575 ± 0.0002 Å
c	16.7753 ± 0.0004 Å
α	90°
β	90.5394 ± 0.0013°
γ	90°
Cell volume	2252.14 ± 0.09 Å³
Cell temperature	123.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.2454
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	4109991.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109991.cif
58770	2012-05-30	cif/ Adding structures of 4109991 via cif-deposit CGI script.	4109991.cif