Crystallography Open Database

Information card for entry 1565548

Preview

Coordinates	1565548.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	mer-CrCl3(3-Me-pzH)3
Formula	C12 H18 Cl3 Cr N6
Calculated formula	C12 H18 Cl3 Cr N6
SMILES	[Cr](Cl)(Cl)(Cl)([n]1[nH]c(cc1)C)([n]1[nH]c(cc1)C)[n]1[nH]c(cc1)C
Title of publication	Chromium(III)-pyrazole complexes. X-Ray crystal structures, 1H NMR investigation of ligand fluxional behavior and EPR studies
Authors of publication	López Plá, Jessica M.; Boudalis, Athanassios K.; Telser, Joshua; Raptis, Raphael G.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	502
Pages of publication	119299
a	17.455 ± 0.013 Å
b	6.801 ± 0.005 Å
c	14.857 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	1764 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0639
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
271126 (current)	2021-12-06	cif/ Adding structures of 1565547, 1565548, 1565549, 1565550, 1565551, 1565552, 1565553 via cif-deposit CGI script.	1565548.cif