Crystallography Open Database

Information card for entry 4107949

Preview

Coordinates	4107949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H21 F3 N2 O5 P Rh S
Calculated formula	C26 H21 F3 N2 O5 P Rh S
SMILES	[Rh]1(=C2N(C=CN2C)c2ccccc2[P+](c2ccccc2)(c2ccccc2)C1)(C#[O])C#[O].C(S(=O)(=O)[O-])(F)(F)F
Title of publication	Diaminocarbene and Phosphonium Ylide Ligands: A Systematic Comparison of their Donor Character
Authors of publication	Yves Canac; Christine Lepetit; Mohammed Abdalilah; Carine Duhayon; Remi Chauvin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8406 - 8413
a	10.9475 ± 0.0009 Å
b	15.1007 ± 0.001 Å
c	16.0585 ± 0.0013 Å
α	90°
β	91.497 ± 0.01°
γ	90°
Cell volume	2653.8 ± 0.4 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	8
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	0.1002
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for all reflections	0.0912
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.1161
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4107949.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107949.cif
56276	2012-05-10	cif/ Adding structures of 4107949 via cif-deposit CGI script.	4107949.cif