Crystallography Open Database

Information card for entry 7039647

Preview

Coordinates	7039647.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Complex 3
Chemical name	Complex 3
Formula	C39 H38 B N7 Ni
Calculated formula	C39 H38 B N7 Ni
SMILES	C[N]1=C(Cc2ccccc2)[Ni]21[n]1c(cc(C)n1[BH](n1c(C)cc(c3ccccc3)[n]21)n1c(C)cc(c2ccccc2)n1)c1ccccc1
Title of publication	Activation of heteroallenes by coordinatively unsaturated nickel(ii) alkyl complexes supported by the hydrotris(3-phenyl-5-methyl)pyrazolyl borate (Tp(Ph,Me)) ligand.
Authors of publication	Abubekerov, Mark; Eymann, Léonard Y M; Gianetti, Thomas L.; Arnold, John
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	37
Pages of publication	14581 - 14590
a	11.0031 ± 0.001 Å
b	22.283 ± 0.002 Å
c	28.239 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6923.7 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0331
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0778
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	0.824
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
187144 (current)	2016-10-08	cif/ Updating files of 7039640, 7039641, 7039642, 7039643, 7039644, 7039645, 7039646, 7039647, 7039648, 7039649 Original log message: Adding full bibliography for 7039640--7039649.cif.	7039647.cif
183896	2016-06-24	cif/ Adding structures of 7039640, 7039641, 7039642, 7039643, 7039644, 7039645, 7039646, 7039647, 7039648, 7039649 via cif-deposit CGI script.	7039647.cif