Crystallography Open Database

Information card for entry 4332951

Preview

Coordinates	4332951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H43 B Cl3 F4 N3 P2 Ru
Calculated formula	C41 H43 B Cl3 F4 N3 P2 Ru
SMILES	[Ru]123(Cl)([P](c4ccccc4)(c4ccccc4)CC[P]1(c1ccccc1)c1ccccc1)[n]1c(cccc1)C[N]2(Cc1[n]3cccc1)CC.[B](F)(F)(F)[F-].ClCCl
Title of publication	New Ru Complexes Containing the N-Tridentate bpea and Phosphine Ligands: Consequences of Meridional vs Facial Geometry
Authors of publication	Mola, Joaquim; Rodríguez, Montserrat; Romero, Isabel; Llobet, Antoni; Parella, Teodor; Poater, Albert; Duran, Miquel; Solà, Miquel; Benet-Buchholz, Jordi
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	26
Pages of publication	10520 - 10529
a	13.5744 ± 0.0002 Å
b	17.3626 ± 0.0003 Å
c	17.5228 ± 0.0003 Å
α	90°
β	94.112 ± 0.001°
γ	90°
Cell volume	4119.26 ± 0.12 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1189
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
179432 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/29.	4332951.cif
98665	2014-01-30	cif/ Adding structures of 4332950, 4332951, 4332952 via cif-deposit CGI script.	4332951.cif