Crystallography Open Database

Information card for entry 4316811

Preview

Coordinates	4316811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H19 F3 N6 O9 Re2 S
Calculated formula	C30 H19 F3 N6 O9 Re2 S
SMILES	[Re]1(n2c[n]([Re]3(C#[O])(C#[O])([n]4ccccc4c4[n]3cccc4)C#[O])cc2)([n]2c(cccc2)c2[n]1cccc2)(C#[O])(C#[O])C#[O].S(=O)(=O)(C(F)(F)F)[O-]
Title of publication	Organometallic Complexes with Terminal Imidazolato Ligands and Their Use as Metalloligands
Authors of publication	Eva Gómez; Miguel Ángel Huertos; Julio Pérez; Lucía Riera; Amador Menéndez-Velázquez
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	9527 - 9534
a	18.978 Å
b	10.373 Å
c	16.684 Å
α	90°
β	90°
γ	90°
Cell volume	3284.39 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.0534
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	0.944
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
179248 (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 4/31/68.	4316811.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316811.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316811.cif
10319	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4316811 via cif-deposit CGI script.	4316811.cif