Crystallography Open Database

Information card for entry 1513012

Preview

Coordinates	1513012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H46 N2 O3 P2 Ru
Calculated formula	C58 H46 N2 O3 P2 Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)([N](c3cccc4cccc1c34)=Cc1c2cc(cc1)C(=O)OC)C#[O].N#CC
Title of publication	A closer look at the formation of bicyclometalated and cyclometalated ruthenium carbonyl complexes
Authors of publication	Soumik Mandal; Dipravath K. Seth; Parna Gupta
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	397
Pages of publication	10 - 20
a	10.1621 ± 0.0019 Å
b	21.344 ± 0.004 Å
c	22.796 ± 0.005 Å
α	102.307 ± 0.004°
β	96.644 ± 0.004°
γ	100.736 ± 0.004°
Cell volume	4683.7 ± 1.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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 all reflections	0.1206
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513012.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513012.cif
91338	2013-12-12	cif/ Adding structures of 1513012 via cif-deposit CGI script.	1513012.cif