Crystallography Open Database

Information card for entry 7024143

Preview

Coordinates	7024143.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H29 B Cl2 N3 O P Ru S3
Calculated formula	C35 H29 B Cl2 N3 O P Ru S3
SMILES	[Ru]123([S]=c4n([B]3(n3c(=[S]1)cccc3)n1c(=[S]2)cccc1)cccc4)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].C(Cl)Cl
Title of publication	A new hybrid scorpionate ligand: a study of the metal-boron bond within metallaboratrane complexes.
Authors of publication	Owen, Gareth R.; Gould, P. Hugh; Charmant, Jonathan P. H.; Hamilton, Alex; Saithong, Saowanit
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	392 - 400
a	13.948 ± 0.003 Å
b	13.124 ± 0.003 Å
c	19.139 ± 0.004 Å
α	90°
β	105.87 ± 0.03°
γ	90°
Cell volume	3369.9 ± 1.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 K
Number of distinct elements	9
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	0.0868
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.19
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71074 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179946 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/41.	7024143.cif
92203	2014-01-12	cif/ Adding structures of 7024142, 7024143, 7024144 via cif-deposit CGI script.	7024143.cif