Crystallography Open Database

Information card for entry 4085171

Preview

Coordinates	4085171.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H57 B N6 O2 P2 Ru Se W
Calculated formula	C61 H57 B N6 O2 P2 Ru Se W
SMILES	[BH]12n3[n]([W]([n]4n1c(cc4C)C)([n]1n2c(cc1C)C)(=C=C=C=[Se][Ru]1245([P](c6ccccc6)(c6ccccc6)c6ccccc6)([P](c6ccccc6)(c6ccccc6)c6ccccc6)[cH]6[cH]1[cH]2[cH]4[cH]56)(C#[O])C#[O])c(cc3C)C
Title of publication	Selenoxopropadienylidene (CCCSe) as a Bridging Ligand
Authors of publication	Hill, Anthony F.; Manzano, Richard A.; Sharma, Manab; Ward, Jas S.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	1
Pages of publication	361
a	12.8279 ± 0.0003 Å
b	16.7109 ± 0.0004 Å
c	17.7083 ± 0.0004 Å
α	101.538 ± 0.002°
β	105.856 ± 0.002°
γ	110.987 ± 0.002°
Cell volume	3216.41 ± 0.16 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0339
Weighted residual factors for all reflections	0.0686
Weighted residual factors for significantly intense reflections	0.0567
Weighted residual factors for all reflections included in the refinement	0.0686
Goodness-of-fit parameter for all reflections included in the refinement	0.9501
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
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.	4085171.cif
130805	2015-02-04	cif/ Updating files of 4085171, 4085172 Original log message: Adding full bibliography for 4085171--4085172.cif.	4085171.cif
129259	2014-12-30	cif/ Adding structures of 4085171, 4085172 via cif-deposit CGI script.	4085171.cif