Crystallography Open Database

Information card for entry 4080481

Preview

Structure parameters

Formula	C32 H24 N2 Si
Calculated formula	C32 H24 N2 Si
SMILES	[Si]1(C(=C(C(=C1c1ccc(cc1)C#N)c1ccccc1)c1ccccc1)c1ccc(C#N)cc1)(C)C
Title of publication	Synthesis of 2,5-Substituted Siloles and Optical Study of Interactions with Mercury(II), Copper(II), and Nickel(II) Cations
Authors of publication	Carroll, James B.; Braddock-Wilking, Janet
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	6
Pages of publication	1905
a	18.8812 ± 0.0004 Å
b	13.8509 ± 0.0003 Å
c	19.7703 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	5170.36 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.02 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
301831 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure.	4080481.cif
178693	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/04.	4080481.cif
85937	2013-05-07	cif/ Adding structures of 4080481, 4080482 via cif-deposit CGI script.	4080481.cif