Crystallography Open Database

Information card for entry 4131434

Preview

Coordinates	4131434.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(NacNacNMe2)Sc{N(B(NDippCH)2)C(Me)C(Ph)}
Formula	C56 H78 B N6 Sc
Calculated formula	C56 H78 B N6 Sc
SMILES	[Sc]123(N(B4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)C(=C3c3ccccc3)C)[N](=C(C=C(N1CC[N]2(C)C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	New Scandium Borylimido Chemistry: Synthesis, Bonding, and Reactivity.
Authors of publication	Clough, Benjamin A.; Mellino, Simona; Clot, Eric; Mountford, Philip
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	32
Pages of publication	11165 - 11183
a	11.5957 ± 0.0001 Å
b	38.8679 ± 0.0003 Å
c	12.4206 ± 0.0001 Å
α	90°
β	109.223 ± 0.0009°
γ	90°
Cell volume	5285.85 ± 0.08 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.035
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for all reflections	0.0157
Weighted residual factors for significantly intense reflections	0.0157
Weighted residual factors for all reflections included in the refinement	0.0156
Goodness-of-fit parameter for all reflections included in the refinement	1.0262
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
241634 (current)	2019-11-25	cif/ Adding structures of 4131430, 4131431, 4131432, 4131433, 4131434 via cif-deposit CGI script.	4131434.cif