Crystallography Open Database

Information card for entry 4126579

Preview

Coordinates	4126579.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H210 K2 N12 O15 Sc2 Si12
Calculated formula	C84 H210 K2 N12 O15 Sc2 Si12
SMILES	[Sc]([N]#[N][Sc](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)N([Si](C)(C)C)[Si](C)(C)C.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.[K]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O(CC)CC.O(CC)CC.O(CC)CC
Title of publication	An End-on Bridging Dinitrogen Complex of Scandium.
Authors of publication	Woen, David; Chen, Guo P.; Ziller, Joseph W.; Boyle, Timothy J.; Furche, Filipp; Evans, William J.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	15.191 ± 0.003 Å
b	20.455 ± 0.003 Å
c	21.079 ± 0.003 Å
α	75.08 ± 0.002°
β	79.41 ± 0.002°
γ	78.139 ± 0.002°
Cell volume	6134.4 ± 1.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1036
Weighted residual factors for all reflections included in the refinement	0.1229
Goodness-of-fit parameter for all reflections included in the refinement	0.996
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
201923 (current)	2017-10-12	cif/ Adding structures of 4126579 via cif-deposit CGI script.	4126579.cif