Crystallography Open Database

Information card for entry 7234181

Preview

Structure parameters

Formula	C46 H57 N5 O3 S Si
Calculated formula	C46 H57 N5 O3 S Si
SMILES	s1c(/C=C/C2C(OC(C=2C#N)=C(C#N)C#N)(C)C)c(OCCO[Si](C)(C)C(C)(C)C)cc1C=C(c1ccc(N(CC)CC)cc1)c1ccc(N(CC)CC)cc1
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	6.2311 ± 0.0013 Å
b	27.413 ± 0.006 Å
c	26.198 ± 0.006 Å
α	90°
β	94.09 ± 0.004°
γ	90°
Cell volume	4463.6 ± 1.7 Å³
Cell temperature	163 ± 2 K
Ambient diffraction temperature	163 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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.	7234181.cif
218868	2019-09-26	cif/ Adding structures of 7234180, 7234181 via cif-deposit CGI script.	7234181.cif