Crystallography Open Database

Information card for entry 4075074

Preview

Coordinates	4075074.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H51 B Ru
Calculated formula	C50 H51 B Ru
SMILES	[Ru]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[c]1([cH]5[cH]6[cH]7[cH]8[cH]91)[C@H]1[C@H]2[C@H]3[C@H]4[C@@H](C1=C)[C@@H]2C[C@@H]34.[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	12.643 ± 0.0009 Å
b	16.8636 ± 0.0013 Å
c	17.9064 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	3817.8 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0732
Weighted residual factors for all reflections included in the refinement	0.0766
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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.	4075074.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075074.cif
49048	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075074 via cif-deposit CGI script.	4075074.cif