Crystallography Open Database

Information card for entry 4328977

Preview

Coordinates	4328977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H34 B Cl3 N6 O3 P2 Ru
Calculated formula	C32 H34 B Cl3 N6 O3 P2 Ru
SMILES	[Ru]12(Cl)([P]34OCC(O3)(CO4)C)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1.ClCCl
Title of publication	Coordination Chemistry of 4-Methyl-2,6,7-trioxa-1-phosphabicyclo[2,2,1]heptane: Preparation and Characterization of Ru(II) Complexes
Authors of publication	Evan E. Joslin; Claire L. McMullin; T. Brent Gunnoe; Thomas R. Cundari; Michal Sabat; William H. Myers
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	4791 - 4801
a	14.5126 ± 0.0003 Å
b	13.5883 ± 0.0003 Å
c	17.839 ± 0.0004 Å
α	90°
β	93.643 ± 0.001°
γ	90°
Cell volume	3510.77 ± 0.13 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1149
Goodness-of-fit parameter for all reflections included in the refinement	0.833
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
179392 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/89.	4328977.cif
78017	2013-04-01	cif/ Adding structures of 4328977 via cif-deposit CGI script.	4328977.cif