Crystallography Open Database

Information card for entry 4318178

Preview

Coordinates	4318178.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 Cl F15 N5 O Re
Calculated formula	C27 H18 Cl F15 N5 O Re
SMILES	[Re]12(Cl)(=O)[N](CCCNc3c(c(c(c(c3F)F)F)F)F)(CCN1c1c(c(c(c(c1F)F)F)F)F)CCN2c1c(c(c(c(c1F)F)F)F)F.C(#N)C
Title of publication	Unsymmetrical Tren-Based Ligands: Synthesis and Reactivity of Rhenium Complexes
Authors of publication	Nadia C. Mösch-Zanetti; Sinje Köpke; Regine Herbst-Irmer; Manuel Hewitt
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	3513 - 3520
a	7.912 ± 0.002 Å
b	14.281 ± 0.003 Å
c	14.801 ± 0.003 Å
α	72.2 ± 0.03°
β	74.91 ± 0.03°
γ	89.59 ± 0.03°
Cell volume	1532.6 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0204
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0474
Weighted residual factors for all reflections included in the refinement	0.0482
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179261 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/81.	4318178.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318178.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318178.cif
14467	2011-03-10	../uploads/cif-deposit/cod/cif Adding structures of 4318178 via cif-deposit CGI script.	4318178.cif