Crystallography Open Database

Information card for entry 4037621

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Structure parameters

Formula	C34 H28 O2 Si
Calculated formula	C34 H28 O2 Si
SMILES	[Si]1(c2ccccc2)(c2ccccc2)C(=C(c2c1cccc2)c1ccc(OC)cc1)c1ccc(OC)cc1
Title of publication	Tetraphenylbenzosilole: An AIE Building Block for Deep-blue Emitters with High Performance in Non-doped Spin-coating OLEDs.
Authors of publication	Feng, Weiqiang; Su, Qiang; Ma, Yao; Dzolic, Zoran; Huang, Fei; Wang, Zhiming; Chen, Shuming; Tang, Ben Zhong
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	10.48162 ± 0.00016 Å
b	25.1927 ± 0.0003 Å
c	10.92227 ± 0.00018 Å
α	90°
β	112.693 ± 0.0019°
γ	90°
Cell volume	2660.87 ± 0.08 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
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	0.0381
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0887
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037621.cif
243750	2019-11-27	cif/ Adding structures of 4037621 via cif-deposit CGI script.	4037621.cif