Crystallography Open Database

Information card for entry 1546062

Preview

Coordinates	1546062.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 Br2 Cl2 N4 Ru
Calculated formula	C36 H36 Br2 Cl2 N4 Ru
SMILES	[Ru](Cl)(Cl)(C#[N]c1c(C)cccc1C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.BrBr
Title of publication	FDHALO17: Comparison of Halogen Bonding networks with Ru(II) complexes and analysis of the influence of the XB interaction on their reactivity
Authors of publication	Mosquera, Marta Elena Gonzalez; Gomez-Sal, Pilar; Egido, Irene; López López, María; Hortelano, Carlos
Journal of publication	Faraday Discuss.
Year of publication	2017
a	9.567 ± 0.001 Å
b	10.4897 ± 0.0006 Å
c	10.691 ± 0.001 Å
α	67.358 ± 0.007°
β	79.414 ± 0.01°
γ	75.292 ± 0.007°
Cell volume	953.31 ± 0.15 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.1295
Residual factor for significantly intense reflections	0.1005
Weighted residual factors for significantly intense reflections	0.333
Weighted residual factors for all reflections included in the refinement	0.3693
Goodness-of-fit parameter for all reflections included in the refinement	1.543
Diffraction radiation probe	x-ray
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
196735 (current)	2017-05-18	cif/ Adding structures of 1546054, 1546055, 1546056, 1546057, 1546058, 1546059, 1546060, 1546061, 1546062, 1546063, 1546064, 1546065 via cif-deposit CGI script.	1546062.cif