Crystallography Open Database

Information card for entry 4087262

Preview

Coordinates	4087262.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H70 N3 P Si6 Th
Calculated formula	C37 H70 N3 P Si6 Th
SMILES	[Th](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, Thermochemistry, Bonding, and 13C NMR Chemical Shift Analysis of a Phosphorano-Stabilized Carbene of Thorium
Authors of publication	Smiles, Danil E.; Wu, Guang; Hrobárik, Peter; Hayton, Trevor W.
Journal of publication	Organometallics
Year of publication	2017
Journal volume	36
Journal issue	23
Pages of publication	4519
a	10.7597 ± 0.0019 Å
b	11.701 ± 0.002 Å
c	19.5 ± 0.004 Å
α	83.274 ± 0.002°
β	89.827 ± 0.003°
γ	83.061 ± 0.002°
Cell volume	2420.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0226
Residual factor for significantly intense reflections	0.0203
Weighted residual factors for significantly intense reflections	0.0481
Weighted residual factors for all reflections included in the refinement	0.0491
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
204882 (current)	2018-01-06	cif/ Updating files of 4087262 Original log message: Adding full bibliography for 4087262.cif.	4087262.cif
195695	2017-04-23	cif/ Adding structures of 4087262 via cif-deposit CGI script.	4087262.cif