Crystallography Open Database

Information card for entry 4082965

Preview

Coordinates	4082965.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 B Cl2 N2 P3 Ru
Calculated formula	C50 H44 B Cl2 N2 P3 Ru
SMILES	[RuH]12(Cl)(Cl)([P](CN3B2N(C[P]1(c1ccccc1)c1ccccc1)c1c3cccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Arrested B‒H Activation en Route to Installation of a PBP Pincer Ligand on Ruthenium and Osmium
Authors of publication	Hill, Anthony F.; McQueen, Caitlin M. A.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	8
Pages of publication	1977
a	12.4171 ± 0.0008 Å
b	20.398 ± 0.0015 Å
c	18.7584 ± 0.0013 Å
α	90°
β	91.922 ± 0.004°
γ	90°
Cell volume	4748.5 ± 0.6 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1568
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for all reflections	0.1807
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1807
Goodness-of-fit parameter for all reflections included in the refinement	1.0101
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4082965.cif
112805	2014-05-04	cif/ Updating files of 4082965, 4082966, 4082967 Original log message: Adding full bibliography for 4082965--4082967.cif.	4082965.cif
109225	2014-04-10	cif/ Adding structures of 4082965, 4082966, 4082967 via cif-deposit CGI script.	4082965.cif