Crystallography Open Database

Information card for entry 7024782

Preview

Coordinates	7024782.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H29 N4 O P Ru
Calculated formula	C38 H29 N4 O P Ru
SMILES	[Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)(C(C(=C(C#N)C#N)c6ccccc6)=C(C(=[NH]1)OC)C#N)[cH]1[cH]2[cH]3[cH]4[cH]51
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	10.1827 ± 0.0001 Å
b	19.079 ± 0.0002 Å
c	16.49 ± 0.0001 Å
α	90°
β	104.38 ± 0.001°
γ	90°
Cell volume	3103.24 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0657
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for significantly intense reflections	0.0792
Weighted residual factors for all reflections included in the refinement	0.0945
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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.	7024782.cif
92679	2014-01-12	cif/ Adding structures of 7024781, 7024782, 7024783, 7024784, 7024785, 7024786, 7024787, 7024788, 7024789 via cif-deposit CGI script.	7024782.cif