Crystallography Open Database

Information card for entry 4106488

Preview

Coordinates	4106488.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2,4-dinitrophenyl)thiotetrahedrane
Formula	C19 H30 N2 O4 S Si3
Calculated formula	C19 H30 N2 O4 S Si3
SMILES	C12(C3(C1(C23[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)Sc1c(cc(cc1)N(=O)=O)N(=O)=O
Title of publication	Sulfur-Substituted Tetrahedranes
Authors of publication	Tatsumi Ochiai; Masaaki Nakamoto; Yusuke Inagaki; Akira Sekiguchi
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	11504 - 11507
a	20.2544 ± 0.0019 Å
b	13.9007 ± 0.0013 Å
c	20.932 ± 0.002 Å
α	90°
β	117.69 ± 0.001°
γ	90°
Cell volume	5218.5 ± 0.9 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	6
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	0.0642
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1573
Weighted residual factors for all reflections included in the refinement	0.1613
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
178810 (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 4/10/64.	4106488.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106488.cif
53289	2012-04-19	cif/ Adding structures of 4106488 via cif-deposit CGI script.	4106488.cif