Crystallography Open Database

Information card for entry 1566966

Preview

Coordinates	1566966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H54 N5 O3 Ta
Calculated formula	C37 H54 N5 O3 Ta
SMILES	[Ta]12(ON(c3c(CN(Cc4ccccc4N(O1)C(C)(C)C)Cc1ccccc1N(O2)C(C)(C)C)cccc3)C(C)(C)C)=NC(C)(C)C
Title of publication	Tantalum, Easy as Pi: Understanding Differences in Metal-Imido Bonding Towards Improving Ta/Nb Separations
Authors of publication	Weberg, Alexander B.; Schelter, Eric J.; Carroll, Patrick; Gau, Michael; Pandey, Pragati; Lapsheva, Ekaterina; Schatz, George C.; Cheisson, Thibault; Chaudhuri, Subhajyoti; Uruburo, Christian
Journal of publication	Chemical Science
Year of publication	2022
a	10.178 ± 0.0003 Å
b	12.1307 ± 0.0004 Å
c	15.7705 ± 0.0005 Å
α	91.362 ± 0.002°
β	90.315 ± 0.003°
γ	114.43 ± 0.003°
Cell volume	1772.04 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0559
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.109
Goodness-of-fit parameter for all reflections included in the refinement	1.147
Diffraction radiation probe	x-ray
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
275380 (current)	2022-05-13	cif/ Adding structures of 1566965, 1566966, 1566967 via cif-deposit CGI script.	1566966.cif