Crystallography Open Database

Information card for entry 8105309

Preview

Coordinates	8105309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Br Cl N Ru
Calculated formula	C21 H21 Br Cl N Ru
SMILES	[Ru]123456(Cl)([n]7ccccc7c7c1cc(Br)cc7)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C)C(C)C
Title of publication	Crystal structure of (η6-1-methyl-4-isopropylbenzene)-[5-bromo-2-(2-pyridyl)phenyl-κ2 C,N]-chloro-ruthenium(II), C21H21BrClNRu
Authors of publication	Xu, Chen; Lou, Xin-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	4
Pages of publication	857 - 859
a	8.2185 ± 0.0004 Å
b	10.1626 ± 0.0005 Å
c	11.9356 ± 0.0006 Å
α	100.399 ± 0.004°
β	90.005 ± 0.004°
γ	93.434 ± 0.004°
Cell volume	978.68 ± 0.08 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 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	0.0486
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0628
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
275550 (current)	2022-05-19	cif/ Adding structures of 8105309 via cif-deposit CGI script.	8105309.cif