Crystallography Open Database

Information card for entry 4309791

Preview

Coordinates	4309791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H35 B Cl4 N7 Nb S3
Calculated formula	C25 H35 B Cl4 N7 Nb S3
SMILES	[Nb]12(Cl)(Cl)(=Nc3c(cccc3C(C)C)C(C)C)[S]=c3n([BH](n4c(=[S]1)n(cc4)C)n1c(=[S]2)n(cc1)C)ccn3C.C(Cl)Cl
Title of publication	Niobium and Tantalum Tris(methimazolyl)borate Complexes [M(NC6H3iPr2-2,6)Cl2{HB(mt)3}] (M = Nb, Ta; mt = Methimazolyl)
Authors of publication	Anthony F. Hill; A. David Rae; Matthew K. Smith
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7316 - 7318
a	9.697 ± 0.0019 Å
b	13.235 ± 0.003 Å
c	14.971 ± 0.003 Å
α	93.74 ± 0.03°
β	96.9 ± 0.03°
γ	107.5 ± 0.03°
Cell volume	1808.7 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0726
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
179135 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/97.	4309791.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309791.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309791.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309791.cif