Crystallography Open Database

Information card for entry 7055529

Preview

Coordinates	7055529.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	IPrTaCl5
Formula	C27 H36 Cl5 N2 Ta
Calculated formula	C27 H36 Cl5 N2 Ta
SMILES	[Ta](Cl)(Cl)(Cl)(Cl)(Cl)=C1N(c2c(cccc2C(C)C)C(C)C)C=CN1c1c(cccc1C(C)C)C(C)C
Title of publication	Mono- and bis-N-heterocyclic carbene complexes of tantalum and niobium with high oxidation states
Authors of publication	Wei, ZhenHong; Zhang, Wenbiao; Luo, Guangming; Xu, Feng; Mei, YingXuan; Cai, Hu
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	7
Pages of publication	6270
a	10.4051 ± 0.0018 Å
b	17.875 ± 0.003 Å
c	17.596 ± 0.003 Å
α	90°
β	104.341 ± 0.002°
γ	90°
Cell volume	3170.7 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0568
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.098
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
185571 (current)	2016-08-07	cif/ Updating files of 7055529, 7055530, 7055531 Original log message: Adding full bibliography for 7055529--7055531.cif.	7055529.cif
182467	2016-05-04	cif/ Adding structures of 7055529, 7055530, 7055531 via cif-deposit CGI script.	7055529.cif