Crystallography Open Database

Information card for entry 4086252

Preview

Coordinates	4086252.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H28 Cl2 I2 N6 O2
Calculated formula	C28 H28 Cl2 I2 N6 O2
SMILES	Clc1ccc(cc1)Cn1n[n+](c(c1)COc1cccc(OCc2[n+](nn(c2)Cc2ccc(Cl)cc2)C)c1)C.[I-].[I-]
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	10.6467 ± 0.0002 Å
b	11.8508 ± 0.0004 Å
c	14.0513 ± 0.0004 Å
α	103.966 ± 0.003°
β	102.639 ± 0.002°
γ	92.436 ± 0.002°
Cell volume	1670.26 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1443
Goodness-of-fit parameter for all reflections included in the refinement	1.13
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.	4086252.cif
160425	2015-10-06	cif/ Adding structures of 4086251, 4086252, 4086253, 4086254, 4086255 via cif-deposit CGI script.	4086252.cif