Crystallography Open Database

Information card for entry 4334975

Preview

Coordinates	4334975.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 F3 N O4 Os P2 S
Calculated formula	C30 H46 F3 N O4 Os P2 S
SMILES	[OsH3]12([P](c3c4[O]2c2c(C(c4ccc3)(C)C)cccc2[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	POP-Pincer Osmium-Polyhydrides: Head-to-Head (Z)-Dimerization of Terminal Alkynes
Authors of publication	Joaquín Alós; Tamara Bolaño; Miguel A. Esteruelas; Montserrat Oliván; Enrique Oñate; Marta Valencia
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6199 - 6213
a	12.7693 ± 0.0008 Å
b	22.3242 ± 0.0015 Å
c	12.9072 ± 0.0009 Å
α	90°
β	112.11 ± 0.001°
γ	90°
Cell volume	3408.8 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0778
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179452 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/49.	4334975.cif
100861	2014-02-07	cif/ Adding structures of 4334975 via cif-deposit CGI script.	4334975.cif