Crystallography Open Database

Information card for entry 4107579

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Structure parameters

Formula	C18 H10 N2
Calculated formula	C18 H10 N2
SMILES	N#CC(=Cc1c2ccccc2cc2ccccc12)C#N
Title of publication	Single-Crystalline, Size, and Orientation Controllable Nanowires and Ultralong Microwires of Organic Semiconductor with Strong Photoswitching Property
Authors of publication	Lang Jiang; Yanyan Fu; Hongxiang Li; Wenping Hu
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	3937 - 3941
a	32.461 ± 0.007 Å
b	4.1267 ± 0.0008 Å
c	20.067 ± 0.004 Å
α	90°
β	107.58 ± 0.03°
γ	90°
Cell volume	2562.6 ± 1 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0807
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
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.	4107579.cif
178821	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/75.	4107579.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107579.cif
55265	2012-05-04	cif/ Adding structures of 4107579 via cif-deposit CGI script.	4107579.cif