Crystallography Open Database

Information card for entry 4341463

Preview

Coordinates	4341463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14.5 H16.5 Cl1.5 F3 N4 O6 Re S
Calculated formula	C14.5 H16.5 Cl1.5 F3 N4 O6 Re S
SMILES	[Re]([n]1[nH]c(cc1C)C)([n]1[nH]c(cc1C)C)(OS(=O)(=O)C(F)(F)F)(C#[O])(C#[O])C#[O].C(Cl)(Cl)Cl
Title of publication	Pyrazolylamidino Ligands from Coupling of Acetonitrile and Pyrazoles: A Systematic Study.
Authors of publication	Gómez-Iglesias, Patricia; Arroyo, Marta; Bajo, Sonia; Strohmann, Carsten; Miguel, Daniel; Villafañe, Fernando
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141107133009008
a	10.6571 ± 0.0006 Å
b	13.8282 ± 0.0008 Å
c	17.0627 ± 0.0012 Å
α	80.62 ± 0.005°
β	89.784 ± 0.005°
γ	68.13 ± 0.006°
Cell volume	2297.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0937
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	4341463.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4341463.cif
126662	2014-11-08	cif/ Adding structures of 4341458, 4341459, 4341460, 4341461, 4341462, 4341463, 4341464 via cif-deposit CGI script.	4341463.cif