Crystallography Open Database

Information card for entry 7233503

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Structure parameters

Formula	C39 H34 Si2
Calculated formula	C39 H34 Si2
SMILES	[Si]1(C(=C(C(=C1)c1ccccc1)c1ccccc1)c1ccc(cc1)C#C[Si](C)(C)C)(c1ccccc1)c1ccccc1
Title of publication	How do substituents affect silole emission?
Authors of publication	Engui Zhao; Jacky W. Y. Lam; Yuning Hong; Jianzhao Liu; Qian Peng; Jianhua Hao; Herman H. Y. Sung; Ian D. Williams; Ben Zhong Tang
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	5661 - 5668
a	18.8276 ± 0.0004 Å
b	11.936 ± 0.0003 Å
c	15.027 ± 0.0003 Å
α	90°
β	104.794 ± 0.002°
γ	90°
Cell volume	3265.02 ± 0.13 Å³
Cell temperature	173 ± 0.14 K
Ambient diffraction temperature	173 ± 0.14 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	0.0714
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1425
Weighted residual factors for all reflections included in the refinement	0.1556
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	7233503.cif
217773	2019-08-28	cif/ Adding structures of 7233503 via cif-deposit CGI script.	7233503.cif