Crystallography Open Database

Information card for entry 4080629

Preview

Coordinates	4080629.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27.24 H24 F8.28 N6 O3.72 P0.76 S2.24
Calculated formula	C27.239 H24 F8.283 N6 O3.717 P0.761 S2.239
Title of publication	Stepwise Deprotonation of a Thiol-Functionalized Bis(1,2,4-triazolium) Salt as a Selective Route to Heterometallic NHC Complexes
Authors of publication	Seitz, Stefanie C.; Rominger, Frank; Straub, Bernd F.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	8
Pages of publication	2427
a	9.8719 ± 0.0012 Å
b	12.4986 ± 0.0014 Å
c	13.3487 ± 0.0017 Å
α	91.69 ± 0.005°
β	104.044 ± 0.005°
γ	101.925 ± 0.004°
Cell volume	1557.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178695 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/06.	4080629.cif
85978	2013-05-08	cif/ Adding structures of 4080629, 4080630 via cif-deposit CGI script.	4080629.cif