Crystallography Open Database

Information card for entry 4127609

Preview

Coordinates	4127609.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H76 N6 Sc2
Calculated formula	C42 H76 N6 Sc2
SMILES	C1(=[N](C(C)C)[Sc]23456([c]7([c]3([c]4([c]5([c]671C)C)C)C)C)([N]3=[N]2[Sc]234567([c]3([c]7([c]4([c]5([c]631C)C)C)C)C)[N](=C(CCCC)N2C(C)C)C(C)C)N1C(C)C)CCCC
Title of publication	Scandium-Promoted Direct Conversion of Dinitrogen into Hydrazine Derivatives via N-C Bond Formation.
Authors of publication	Lv, Ze-Jie; Huang, Zhe; Zhang, Wen-Xiong; Xi, Zhenfeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	22
Pages of publication	8773 - 8777
a	10.0734 ± 0.0002 Å
b	10.7038 ± 0.0003 Å
c	11.7518 ± 0.0003 Å
α	106.529 ± 0.002°
β	109.932 ± 0.002°
γ	94.521 ± 0.002°
Cell volume	1120.05 ± 0.05 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation probe	x-ray
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
220820 (current)	2019-11-02	cif/ Adding structures of 4127608, 4127609, 4127610, 4127611, 4127612, 4127613, 4127614 via cif-deposit CGI script.	4127609.cif