Crystallography Open Database

Information card for entry 4087586

Preview

Coordinates	4087586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H78 N4 O0 P2 Ta2
Calculated formula	C76 H78 N4 P2 Ta2
SMILES	c1(c(cc(cc1C)C)C)N1c2ccc(cc2[P]2(c3ccccc3)c3c(N(c4c(cc(cc4C)C)C)[Ta]12[Ta]12N(c4c(cc(cc4C)C)C)c4ccc(cc4[P]2(c2c(N1c1c(cc(cc1C)C)C)ccc(c2)C)c1ccccc1)C)ccc(c3)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	16.309 ± 0.005 Å
b	32.774 ± 0.005 Å
c	14.072 ± 0.005 Å
α	90 ± 0.005°
β	90.32 ± 0.005°
γ	90 ± 0.005°
Cell volume	7522 ± 4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1231
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	0.745
Diffraction radiation wavelength	0.71069 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.	4087586.cif