Crystallography Open Database

Information card for entry 4121617

Preview

Coordinates	4121617.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	16
Formula	C20 H30 Cl6 Ta2
Calculated formula	C20 H30 Cl6 Ta2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Ta]12345([Cl][Ta]2345([c]6([c]2([c]3([c]4([c]56C)C)C)C)C)([Cl]1)(Cl)Cl)(Cl)Cl)C)C)C)C
Title of publication	1,4-Bis(trimethylsilyl)-1,4-diaza-2,5-cyclohexadienes as Strong Salt-Free Reductants for Generating Low-Valent Early Transition Metals with Electron-Donating Ligands.
Authors of publication	Saito, Teruhiko; Nishiyama, Haruka; Tanahashi, Hiromasa; Kawakita, Kento; Tsurugi, Hayato; Mashima, Kazushi
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	5161 - 5170
a	14.731 ± 0.002 Å
b	8.3117 ± 0.0009 Å
c	21.044 ± 0.003 Å
α	90°
β	99.65 ± 0.006°
γ	90°
Cell volume	2540.2 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
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	0.0845
Residual factor for significantly intense reflections	0.0791
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.205
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179018 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/16.	4121617.cif
109099	2014-04-08	cif/ Adding structures of 4121614, 4121615, 4121616, 4121617 via cif-deposit CGI script.	4121617.cif