Crystallography Open Database

Information card for entry 7234180

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Structure parameters

Formula	C49 H63 N5 O4 S Si
Calculated formula	C49 H63 N5 O4 S Si
SMILES	s1c(c(OCCO[Si](C)(C)C(C)(C)C)cc1/C=C/C1C(OC(C=1C#N)=C(C#N)C#N)(C)C)C=C(c1ccc(N(CC)CC)cc1)c1ccc(N(CC)CC)cc1.O=C(C)C
Title of publication	The important role of the location of the alkoxy group on the thiophene ring in designing efficient organic nonlinear optical materials based on double-donor chromophores
Authors of publication	Yuhui Yang; Jialei Liu; Maolin Zhang; Fenggang Liu; Haoran Wang; Shuhui Bo; Zhen Zhen; Ling Qiu; Xinhou Liu
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	3913 - 3921
a	12.5072 ± 0.0017 Å
b	13.89 ± 0.002 Å
c	15.223 ± 0.002 Å
α	87.986 ± 0.007°
β	75.655 ± 0.005°
γ	71.874 ± 0.005°
Cell volume	2432.5 ± 0.6 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.066
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1
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
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7234180.cif
218868	2019-09-26	cif/ Adding structures of 7234180, 7234181 via cif-deposit CGI script.	7234180.cif