Crystallography Open Database

Information card for entry 1551204

Preview

Coordinates	1551204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H142 N7 Na O7 Si12 Th2
Calculated formula	C52 H142 N7 Na O7 Si12 Th2
SMILES	C[Si](C)(C)N([Si](C)(C)C)[Th](=[N]=[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)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[Na]23456[O](CC)CC
Title of publication	Use of <sup>15</sup> N NMR spectroscopy to probe covalency in a thorium nitride
Authors of publication	Staun, Selena L.; Sergentu, Dumitru-Claudiu; Wu, Guang; Autschbach, Jochen; Hayton, Trevor W.
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	26
Pages of publication	6431 - 6436
a	12.391 ± 0.014 Å
b	23.18 ± 0.02 Å
c	29.92 ± 0.03 Å
α	90°
β	90.96 ± 0.03°
γ	90°
Cell volume	8593 ± 15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.232
Residual factor for significantly intense reflections	0.119
Weighted residual factors for significantly intense reflections	0.1927
Weighted residual factors for all reflections included in the refinement	0.2259
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1551204.cif
215692	2019-06-05	cif/ Adding structures of 1551204, 1551205, 1551206 via cif-deposit CGI script.	1551204.cif