Crystallography Open Database

Information card for entry 4121615

Preview

Coordinates	4121615.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	21
Formula	C50 H68 Cl2 N2 Ti2
Calculated formula	C50 H68 Cl2 N2 Ti2
SMILES	c1cc(cc[n]1[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)Cl)c1cc[n](cc1)[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)Cl
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	8.7094 ± 0.0007 Å
b	17.3646 ± 0.0013 Å
c	14.8216 ± 0.0011 Å
α	90°
β	91.893 ± 0.003°
γ	90°
Cell volume	2240.3 ± 0.3 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
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	0.0918
Residual factor for significantly intense reflections	0.0808
Weighted residual factors for significantly intense reflections	0.1748
Weighted residual factors for all reflections included in the refinement	0.1836
Goodness-of-fit parameter for all reflections included in the refinement	1.249
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.	4121615.cif
109099	2014-04-08	cif/ Adding structures of 4121614, 4121615, 4121616, 4121617 via cif-deposit CGI script.	4121615.cif