Crystallography Open Database

Information card for entry 7120844

7120843 << 7120844 >> 7120845

Preview

Coordinates	7120844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H61 N Ni O P2
Calculated formula	C35 H61 N Ni O P2
SMILES	[Ni]12([P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OC(N2C12CC3CC(C1)CC(C2)C3)c1ccccc1
Title of publication	Oxaziridine cleavage with a low-valent nickel complex: competing C‒O and C‒N fragmentation from oxazanickela(ii)cyclobutanes
Authors of publication	Desnoyer, Addison N.; Chiu, Weiling; Cheung, Candy; Patrick, Brian O.; Love, Jennifer A.
Journal of publication	Chemical Communications
Year of publication	2017
a	11.3153 ± 0.0015 Å
b	17.65 ± 0.002 Å
c	17.536 ± 0.002 Å
α	90°
β	103.453 ± 0.003°
γ	90°
Cell volume	3406.1 ± 0.7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
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	0.0489
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
202582 (current)	2017-11-04	cif/ Adding structures of 7120843, 7120844, 7120845 via cif-deposit CGI script.	7120844.cif