Crystallography Open Database

Information card for entry 1546063

Preview

Coordinates	1546063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Br2 N4 O Ru
Calculated formula	C36 H38 Br2 N4 O Ru
SMILES	[Ru](Br)(Br)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C.O
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	16.5219 ± 0.0008 Å
b	13.6105 ± 0.001 Å
c	17.4958 ± 0.001 Å
α	90°
β	116.603 ± 0.004°
γ	90°
Cell volume	3517.8 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1646
Weighted residual factors for all reflections included in the refinement	0.1803
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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.	1546063.cif