Crystallography Open Database

Information card for entry 1546947

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Structure parameters

Formula	C44 H38 Si
Calculated formula	C44 H38 Si
SMILES	[Si]1(C(=C(C(=C1c1cccc(c1)C)c1cccc(c1)C)c1cccc(c1)C)c1cccc(c1)C)(c1ccccc1)c1ccccc1
Title of publication	Blue-Shifted Aggregation-Induced Emission of Siloles by Simple Structural Modification and Their Application as Nitro Explosive Chemosensor
Authors of publication	Lee, Jiwon; Park, Yoona; Jung, Joori; Han, Won-Sik
Journal of publication	Photochem. Photobiol. Sci.
Year of publication	2017
a	8.6135 ± 0.0007 Å
b	10.2226 ± 0.0008 Å
c	19.2641 ± 0.0015 Å
α	90°
β	93.739 ± 0.002°
γ	90°
Cell volume	1692.6 ± 0.2 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	3
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1499
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546947.cif
200199	2017-09-06	cif/ Adding structures of 1546947 via cif-deposit CGI script.	1546947.cif