Crystallography Open Database

Information card for entry 4086251

Preview

Coordinates	4086251.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H17 Cl I N3 O
Calculated formula	C17 H17 Cl I N3 O
SMILES	[I-].Clc1ccc(Cn2n[n+](c(COc3ccccc3)c2)C)cc1
Title of publication	Phenoxy-Linked Mesoionic Triazol-5-ylidenes as Platforms for Multinuclear Transition Metal Complexes
Authors of publication	Mendoza-Espinosa, Daniel; González-Olvera, Rodrigo; Negrón-Silva, Guillermo E.; Angeles-Beltrán, Deyanira; Suárez-Castillo, Oscar R.; Álvarez-Hernández, Alejandro; Santillan, Rosa
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	18
Pages of publication	4529
a	11.7187 ± 0.0005 Å
b	18.5843 ± 0.0005 Å
c	9.2912 ± 0.0004 Å
α	90°
β	110.649 ± 0.005°
γ	90°
Cell volume	1893.48 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4086251.cif
160425	2015-10-06	cif/ Adding structures of 4086251, 4086252, 4086253, 4086254, 4086255 via cif-deposit CGI script.	4086251.cif