Crystallography Open Database

Information card for entry 4086749

Preview

Coordinates	4086749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H96.5 Cl2 N2 Ni P
Calculated formula	C91 H94 Cl2 N2 Ni P
SMILES	[Ni](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)=C1N(C=CN1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1.c1(ccc(cc1)C)C
Title of publication	Heteroleptic Nickel Complexes for the Markovnikov-Selective Hydroboration of Styrenes
Authors of publication	Touney, Eric E.; Van Hoveln, Ryan; Buttke, Carl T.; Freidberg, Michael D.; Guzei, Ilia A.; Schomaker, Jennifer M.
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	20
Pages of publication	3436
a	13.613 ± 0.004 Å
b	23.589 ± 0.007 Å
c	24.661 ± 0.007 Å
α	106.004 ± 0.016°
β	95.015 ± 0.018°
γ	96.289 ± 0.015°
Cell volume	7509 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0796
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
187940 (current)	2016-11-06	cif/ Updating files of 4086747, 4086748, 4086749 Original log message: Adding full bibliography for 4086747--4086749.cif.	4086749.cif
187239	2016-10-11	cif/ Adding structures of 4086749 via cif-deposit CGI script.	4086749.cif