Crystallography Open Database

Information card for entry 4075072

Preview

Coordinates	4075072.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H53 B O Ru Si
Calculated formula	C53 H53 B O Ru Si
SMILES	[Ru]123456789([c]%10([c]4([c]3([c]2([c]1%10C)C)C)C)C)[c]1([cH]5[cH]6[cH]7[cH]8[cH]91)[Si](OC)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Reactions of [Cp*Ru(H2O)(NBD)]+with Dihydrogen, Silanes, Olefins, Alkynes, and Allenes
Authors of publication	Xue, Peng; Zhu, Jun; Liu, Sheng Hua; Huang, Xin; Ng, Weng Sang; Sung, Herman H. Y.; Williams, Ian D.; Lin, Zhenyang; Jia, Guochen
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	9
Pages of publication	2344
a	13.5964 ± 0.001 Å
b	15.9305 ± 0.0012 Å
c	19.8104 ± 0.0015 Å
α	90°
β	94.936 ± 0.001°
γ	90°
Cell volume	4275 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0444
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
178639 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/50.	4075072.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075072.cif
49046	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075072 via cif-deposit CGI script.	4075072.cif