Crystallography Open Database

Information card for entry 7110876

Preview

Coordinates	7110876.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H23 N P Re S7
Calculated formula	C26 H23 N P Re S7
SMILES	[Re]12(=S)(SSSS1)SC(=NC)S2.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	The addition of isocyanides to ReS4−: [3 + 1] cycloaddition to SMS
Authors of publication	Schwarz, Daniel E.; Rauchfuss, Thomas B.
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	13
Pages of publication	1123
a	11.0148 ± 0.0007 Å
b	19.6065 ± 0.0013 Å
c	13.6281 ± 0.0009 Å
α	90°
β	98.891 ± 0.001°
γ	90°
Cell volume	2907.8 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0947
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	0.783
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
180222 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110876.cif
95989	2014-01-28	cif/ Adding structures of 7110876 via cif-deposit CGI script.	7110876.cif