Crystallography Open Database

Information card for entry 2311361

Preview

Coordinates	2311361.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Bromido-<i>fac</i>-tricarbonyl[5-(3,4,5-trimethoxyphenyl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ^2^<i>N</i>^2^,<i>N</i>^3^]rhenium(I) methanol monosolvate
Formula	C20 H20 Br N4 O7 Re
Calculated formula	C20 H20 Br N4 O7 Re
SMILES	[Re]1(Br)([n]2[nH]c(nc2c2[n]1cccc2)c1cc(OC)c(OC)c(OC)c1)(C#[O])(C#[O])C#[O].OC
Title of publication	Crystal structure of bromido-<i>fac</i>-tricarbon-yl[5-(3,4,5-tri-meth-oxy-phen-yl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazole-κ<sup>2</sup><i>N</i><sup>2</sup>,<i>N</i><sup>3</sup>]rhenium(I) methanol monosolvate.
Authors of publication	Kharlova, Marharyta I.; Piletska, Kseniia O.; Domasevitch, Kostiantyn V.; Shtemenko, Alexander V.
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 4
Pages of publication	484 - 487
a	10.9569 ± 0.0006 Å
b	11.0012 ± 0.0006 Å
c	11.9738 ± 0.0007 Å
α	69.073 ± 0.006°
β	75.593 ± 0.007°
γ	61.409 ± 0.006°
Cell volume	1178.37 ± 0.14 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 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	0.0271
Residual factor for significantly intense reflections	0.0189
Weighted residual factors for significantly intense reflections	0.0333
Weighted residual factors for all reflections included in the refinement	0.0339
Goodness-of-fit parameter for all reflections included in the refinement	0.836
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
245825 (current)	2019-12-25	cif/ Adding structures of 2311361 via cif-deposit CGI script.	2311361.cif