Crystallography Open Database

Information card for entry 1554396

Preview

Coordinates	1554396.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 Cl2 N2 Ni O7
Calculated formula	C12 H26 Cl2 N2 Ni O7
SMILES	[Ni]1(Cl)([OH2])([OH2])([OH2])[n]2c(c3[n]1cc(cc3)C)ccc(c2)C.O.O.O.[Cl-].O
Title of publication	Nickel catalyzed regio- and stereoselective arylation and methylation of allenamides via coupling reactions. An experimental and computational study
Authors of publication	Liu, Yang; Cerveri, Alessandro; De Nisi, Assunta; Monari, Magda; Nieto Faza, Olalla; Lopez, Carlos Silva; Bandini, Marco
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	22
Pages of publication	3231
a	6.9966 ± 0.001 Å
b	12.0579 ± 0.0017 Å
c	12.9998 ± 0.0018 Å
α	63.724 ± 0.003°
β	88.61 ± 0.003°
γ	86.344 ± 0.003°
Cell volume	981.4 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0746
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
237189 (current)	2019-11-24	cif/ Adding structures of 1554395, 1554396 via cif-deposit CGI script.	1554396.cif