Crystallography Open Database

Information card for entry 4336626

Preview

Coordinates	4336626.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 N6 Ti
Calculated formula	C36 H36 N6 Ti
SMILES	[Ti]123([n]4ccc(cc4c4cc(cc[n]14)C)C)([n]1ccc(cc1c1cc(cc[n]21)C)C)[n]1ccc(cc1c1cc(cc[n]31)C)C
Title of publication	Molecular and Electronic Structures of Six-Coordinate "Low-Valent" [M(Mebpy)3]0 (M = Ti, V, Cr, Mo) and [M(tpy)2]0 (M = Ti, V, Cr), and Seven-Coordinate [MoF(Mebpy)3](PF6) and [MX(tpy)2](PF6) (M = Mo, X = Cl and M = W, X = F)
Authors of publication	Mei Wang; Thomas Weyhermüller; Jason England; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12763 - 12776
a	11.763 ± 0.002 Å
b	18.532 ± 0.004 Å
c	14.613 ± 0.003 Å
α	90°
β	109.727 ± 0.003°
γ	90°
Cell volume	2998.6 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0958
Residual factor for significantly intense reflections	0.0857
Weighted residual factors for significantly intense reflections	0.2419
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
179469 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/66.	4336626.cif
102632	2014-02-21	cif/ Adding structures of 4336626 via cif-deposit CGI script.	4336626.cif