Crystallography Open Database

Information card for entry 4087742

Preview

Coordinates	4087742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H41 N2 Si3 Ta
Calculated formula	C23 H41 N2 Si3 Ta
SMILES	c1c(C[Ta](=N[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)Cc2ccccc2)cccc1
Title of publication	Syntheses and Characterization of Tantalum Alkyl Imides and Amide Imides. DFT Studies of Unusual α-SiMe3 Abstraction by an Amide Ligand
Authors of publication	Hunter, Seth C.; Chen, Shu-Jian; Steren, Carlos A.; Richmond, Michael G.; Xue, Zi-Ling
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	24
Pages of publication	5687
a	9.5766 ± 0.0003 Å
b	17.0542 ± 0.0006 Å
c	17.4821 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2855.2 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0412
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.218
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
236967 (current)	2019-11-24	cif/ Adding structures of 4087742, 4087743 via cif-deposit CGI script.	4087742.cif