Crystallography Open Database

Information card for entry 4107499

Preview

Coordinates	4107499.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Si3Se-cyclobutene
Formula	C36 H84 Se Si7
Calculated formula	C36 H84 Se Si7
SMILES	[Se]1[Si](=[Si]([Si]1([Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C)[Si](C)(C(C)(C)C)C(C)(C)C
Title of publication	Isomeric Metamorphosis: Si3E (E = S, Se, and Te) Bicyclo[1.1.0]butane and Cyclobutene
Authors of publication	Vladimir Ya. Lee; Shogo Miyazaki; Hiroyuki Yasuda; Akira Sekiguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	2758 - 2759
a	20.007 ± 0.0007 Å
b	12.243 ± 0.0004 Å
c	23.723 ± 0.0007 Å
α	90°
β	123.58 ± 0.002°
γ	90°
Cell volume	4841.1 ± 0.3 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0761
Residual factor for significantly intense reflections	0.0615
Weighted residual factors for significantly intense reflections	0.1705
Weighted residual factors for all reflections included in the refinement	0.1827
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178820 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/74.	4107499.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107499.cif
55184	2012-05-03	cif/ Adding structures of 4107499 via cif-deposit CGI script.	4107499.cif