Crystallography Open Database

Information card for entry 4087588

Preview

Coordinates	4087588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H59 N2 P Si2 Ta
Calculated formula	C46 H59 N2 P Si2 Ta
SMILES	[Ta]123([P](c4ccccc4)(c4cc(ccc4N2c2c(cc(cc2C)C)C)C)c2c(N1c1c(cc(cc1C)C)C)ccc(c2)C)[CH]([Si](C)(C)C)=[CH]3[Si](C)(C)C
Title of publication	Hydrogenolysis of Tantalum Hydrocarbyl Complexes: Intermediates on the Road to a Dinuclear Tantalum Tetrahydride Derivative
Authors of publication	Parker, Kyle D. J.; Nied, Dominik; Fryzuk, Michael D.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	14
Pages of publication	3546
a	11.2627 ± 0.0005 Å
b	12.398 ± 0.0005 Å
c	18.6084 ± 0.0008 Å
α	83.546 ± 0.0009°
β	89.9168 ± 0.0009°
γ	78.3662 ± 0.0009°
Cell volume	2528.27 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 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	0.0278
Residual factor for significantly intense reflections	0.0228
Weighted residual factors for significantly intense reflections	0.0564
Weighted residual factors for all reflections included in the refinement	0.0579
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
236862 (current)	2019-11-24	cif/ Adding structures of 4087584, 4087585, 4087586, 4087587, 4087588 via cif-deposit CGI script.	4087588.cif