Crystallography Open Database

Information card for entry 4106487

Preview

Coordinates	4106487.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H31 N O2 S Si3
Calculated formula	C19 H31 N O2 S Si3
SMILES	C12(C3(C1(C23[Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C)Sc1ccc(cc1)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	9.3927 ± 0.0005 Å
b	17.0136 ± 0.0009 Å
c	17.322 ± 0.0009 Å
α	111.963 ± 0.001°
β	95.437 ± 0.001°
γ	99.02 ± 0.001°
Cell volume	2499.7 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.0866
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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.	4106487.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106487.cif
53288	2012-04-19	cif/ Adding structures of 4106487 via cif-deposit CGI script.	4106487.cif