Crystallography Open Database

Information card for entry 4336627

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Structure parameters

Formula	C36 H36 N6 V
Calculated formula	C36 H36 N6 V
SMILES	[V]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	11.7239 ± 0.0013 Å
b	18.465 ± 0.002 Å
c	14.622 ± 0.002 Å
α	90°
β	109.729 ± 0.002°
γ	90°
Cell volume	2979.6 ± 0.6 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	0.0807
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1792
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336627.cif
179469	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.	4336627.cif
102633	2014-02-21	cif/ Adding structures of 4336627 via cif-deposit CGI script.	4336627.cif