Crystallography Open Database

Information card for entry 4079879

Preview

Coordinates	4079879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H49 N3 O11 P5 Ru
Calculated formula	C51 H49 N3 O11 P5 Ru
SMILES	[Ru]123(OP4(=O)OP(=O)(O1)OP(=O)(O2)O4)(OC)[n]1ccccc1c1[n]3cccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
Title of publication	Transformations of Alkynes at a Cyclotriphosphato Ruthenium Complex
Authors of publication	Kanao, Keiichiro; Ikeda, Yousuke; Kimura, Kazuhiro; Kamimura, Sou; Tanabe, Yoshiaki; Mutoh, Yuichiro; Iwasaki, Masakazu; Ishii, Youichi
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	2
Pages of publication	527
a	10.756 ± 0.004 Å
b	15.359 ± 0.005 Å
c	15.953 ± 0.005 Å
α	107.5 ± 0.01°
β	92.77 ± 0.01°
γ	99.65 ± 0.01°
Cell volume	2464.2 ± 1.5 Å³
Cell temperature	108.1 K
Ambient diffraction temperature	108.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.055
Weighted residual factors for all reflections included in the refinement	0.055
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4079879.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079879.cif
74092	2013-02-21	cif/ Adding structures of 4079879, 4079880, 4079881, 4079882, 4079883, 4079884, 4079885, 4079886 via cif-deposit CGI script.	4079879.cif