Crystallography Open Database

Information card for entry 4112522

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Structure parameters

Formula	C48 H50 O2 Si
Calculated formula	C48 H50 O2 Si
SMILES	[Si]1(C(=C(c2ccccc2)C(=C1c1ccccc1)c1ccccc1)c1ccccc1)(C1(O)C2CC3CC(CC1C3)C2)C1(O)C2CC3CC(CC1C3)C2
Title of publication	Synthesis of a Silene from 1,1-Dilithiosilole and 2-Adamantanone
Authors of publication	Irina S. Toulokhonova; Ilia A. Guzei; Robert West
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	5336 - 5337
a	17.9305 ± 0.001 Å
b	10.7556 ± 0.0006 Å
c	20.4058 ± 0.0011 Å
α	90°
β	109.201 ± 0.001°
γ	90°
Cell volume	3716.4 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0666
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4112522.cif
178896	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/25.	4112522.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112522.cif
64914	2012-08-30	cif/ Adding structures of 4112522 via cif-deposit CGI script.	4112522.cif