Crystallography Open Database

Information card for entry 4109990

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Structure parameters

Formula	C26 H22 N2
Calculated formula	C26 H22 N2
SMILES	n1ccc(C2C(C(C2c2ccccc2)c2ccncc2)c2ccccc2)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	9.9292 ± 0.0011 Å
b	9.5362 ± 0.0011 Å
c	11.6631 ± 0.0013 Å
α	90°
β	113.75 ± 0.007°
γ	90°
Cell volume	1010.8 ± 0.2 Å³
Cell temperature	296.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for significantly intense reflections	0.0762
Weighted residual factors for all reflections included in the refinement	0.2389
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109990.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4109990.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109990.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109990.cif
58769	2012-05-30	cif/ Adding structures of 4109990 via cif-deposit CGI script.	4109990.cif