Crystallography Open Database

Information card for entry 4113008

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Structure parameters

Formula	C21 H16 N2
Calculated formula	C21 H16 N2
SMILES	N(c1ccc(/C=C/c2ccccc2)cc1)c1ccc(cc1)C#N
Title of publication	Substituent-Dependent Photoinduced Intramolecular Charge Transfer in N-Aryl-Substituted trans-4-Aminostilbenes
Authors of publication	Jye-Shane Yang; Kang-Ling Liau; Chin-Min Wang; Chung-Yu Hwang
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	12325 - 12335
a	10.3733 ± 0.0011 Å
b	26.427 ± 0.003 Å
c	5.8341 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1599.3 ± 0.3 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.1056
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4113008.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.	4113008.cif
178901	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/30.	4113008.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113008.cif
65428	2012-09-05	cif/ Adding structures of 4113008 via cif-deposit CGI script.	4113008.cif