Crystallography Open Database

Information card for entry 4088792

Preview

Coordinates	4088792.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H79 Cl N4 Ni2 O
Calculated formula	C61 H79 Cl N4 Ni2 O
SMILES	[Ni]12([Ni]([Cl]1)([c]12ccc(OC)cc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Dinuclear Systems in the Efficient Nickel-Catalyzed Kumada‒Tamao‒Corriu Cross-Coupling of Aryl Halides
Authors of publication	Matsubara, Kouki; Yamamoto, Hitomi; Miyazaki, Satoshi; Inatomi, Takahiro; Nonaka, Keita; Koga, Yuji; Yamada, Yuji; Veiros, Luis F.; Kirchner, Karl
Journal of publication	Organometallics
Year of publication	2016
Journal volume	36
Journal issue	2
Pages of publication	255
a	14.4923 ± 0.0009 Å
b	12.2789 ± 0.0007 Å
c	31.858 ± 0.003 Å
α	90°
β	99.114 ± 0.004°
γ	90°
Cell volume	5597.5 ± 0.7 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.191
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237834 (current)	2019-11-24	cif/ Adding structures of 4088791, 4088792, 4088793, 4088794 via cif-deposit CGI script.	4088792.cif