Crystallography Open Database

Information card for entry 4107497

Preview

Coordinates	4107497.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Si3Se-bicyclo[1.1.0]butane
Formula	C36 H84 Se Si7
Calculated formula	C36 H84 Se Si7
SMILES	[Se]1[Si@@]2([Si@]1([Si]2([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	12.671 ± 0.0004 Å
b	17.396 ± 0.0003 Å
c	21.867 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4820 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.063
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1436
Weighted residual factors for all reflections included in the refinement	0.15
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	4107497.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107497.cif
55181	2012-05-03	cif/ Adding structures of 4107497 via cif-deposit CGI script.	4107497.cif