Crystallography Open Database

Information card for entry 7042382

Preview

Coordinates	7042382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H67 Cl3 N7 Ta
Calculated formula	C48 H67 Cl3 N7 Ta
SMILES	[Ta](Cl)(Cl)(Cl)(N(C)C)(N(C)C)N(C)C.c1c(cc(c(N2[c]N(c3c(cc(cc3C)C)C)C=C2)c1C)C)C.n1(c2c(C)cc(cc2C)C)c[n+](c2c(cc(C)cc2C)C)cc1
Title of publication	NHC adducts of tantalum amidohalides: the first example of NHC abnormally coordinated to an early transition metal.
Authors of publication	Petrov, Pavel A.; Sukhikh, Taisiya S.; Sokolov, Maxim N.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2017
Journal volume	46
Journal issue	15
Pages of publication	4902 - 4906
a	12.5698 ± 0.0011 Å
b	26.431 ± 0.002 Å
c	15.2341 ± 0.0013 Å
α	90°
β	94.091 ± 0.003°
γ	90°
Cell volume	5048.4 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0833
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
196467 (current)	2017-05-06	cif/ Updating files of 7042380, 7042381, 7042382, 7042383 Original log message: Adding full bibliography for 7042380--7042383.cif.	7042382.cif
194118	2017-03-09	cif/ Adding structures of 7042380, 7042381, 7042382, 7042383 via cif-deposit CGI script.	7042382.cif