Crystallography Open Database

Information card for entry 4114406

Preview

Coordinates	4114406.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H95 Li O7 Ta2
Calculated formula	C72 H95 Li O7 Ta2
SMILES	[Ta]1234567[O]([Li]([O]1c1c(cc(cc1C[c]14[cH]3[c]2([cH]7[c]6([cH]51)C(C)(C)C)Cc1c(O2)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C)[O]1CCCC1)[Ta]213Oc2c(cc(cc2Cc2c(O1)c(cc(c2)C(C)(C)C)Cc1c(O3)c(cc(c1)C)C(C)(C)C)C)C(C)(C)C
Title of publication	Aryl-Oxygen Bond Cleavage by a Trihydride-Bridging Ditantalum Complex
Authors of publication	Hiroyuki Kawaguchi; Tsukasa Matsuo
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	14254 - 14255
a	11.341 ± 0.005 Å
b	12.419 ± 0.006 Å
c	28.25 ± 0.011 Å
α	87.84 ± 0.02°
β	79.62 ± 0.02°
γ	84.042 ± 0.013°
Cell volume	3892 ± 3 Å³
Cell temperature	173.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.065
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.7107 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.	4114406.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114406.cif
67720	2012-10-02	cif/ Adding structures of 4114406 via cif-deposit CGI script.	4114406.cif