Crystallography Open Database

Information card for entry 7039648

Preview

Coordinates	7039648.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Conplex 5b
Formula	C42.84 H56.96 B N7 Ni Si
Calculated formula	C39 H48 B N7 Ni Si
SMILES	C1(=[N](C(C)(C)C)[Ni]21[n]1c(cc(C)n1[BH](n1c(C)cc(c3ccccc3)[n]21)n1c(C)cc(c2ccccc2)n1)c1ccccc1)C[Si](C)(C)C
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	13.93 ± 0.003 Å
b	11.256 ± 0.003 Å
c	26.727 ± 0.003 Å
α	90°
β	96.631 ± 0.019°
γ	90°
Cell volume	4162.7 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0426
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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.	7039648.cif
183896	2016-06-24	cif/ Adding structures of 7039640, 7039641, 7039642, 7039643, 7039644, 7039645, 7039646, 7039647, 7039648, 7039649 via cif-deposit CGI script.	7039648.cif