Crystallography Open Database

Information card for entry 7024784

Preview

Coordinates	7024784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H60 N7 P3 Ru2
Calculated formula	C78 H60 N7 P3 Ru2
SMILES	[Ru]12345(C(=C(C#N)c6n1n[n]([Ru]1789([P](c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)([P](c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)[cH]%10[cH]1[cH]7[cH]8[cH]9%10)n6)C(=C(C#N)C#N)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]4[cH]3[cH]21
Title of publication	Some reactions of an eta3-tetracyanobutadienyl-ruthenium complex.
Authors of publication	Bruce, Michael I.; Fox, Mark A.; Low, Paul J.; Skelton, Brian W.; Zaitseva, Natasha N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	15
Pages of publication	3759 - 3770
a	12.6767 ± 0.0004 Å
b	15.6939 ± 0.0005 Å
c	18.7018 ± 0.0007 Å
α	102.871 ± 0.003°
β	104.493 ± 0.003°
γ	90.705 ± 0.003°
Cell volume	3502.6 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	0.849
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7024784.cif
92679	2014-01-12	cif/ Adding structures of 7024781, 7024782, 7024783, 7024784, 7024785, 7024786, 7024787, 7024788, 7024789 via cif-deposit CGI script.	7024784.cif