Crystallography Open Database

Information card for entry 4086036

Preview

Coordinates	4086036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H39 Br N Ni O5 P
Calculated formula	C23 H39 Br N Ni O5 P
SMILES	Br[Ni]12[P](Oc3c2c(C[N]21CCOCCOCCOCCOCC2)ccc3)(C(C)C)C(C)C
Title of publication	Connecting Neutral and Cationic Pathways in Nickel-Catalyzed Insertion of Benzaldehyde into a C‒H Bond of Acetonitrile
Authors of publication	Smith, Jacob B.; Miller, Alexander J. M.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	19
Pages of publication	4669
a	24.9741 ± 0.0003 Å
b	24.9741 ± 0.0003 Å
c	8.0997 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5051.83 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	86
Hermann-Mauguin space group symbol	P 42/n
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0675
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
170107 (current)	2015-11-06	cif/ Updating files of 4086036 Original log message: Adding full bibliography for 4086036.cif.	4086036.cif
140980	2015-07-08	cif/ Adding structures of 4086036 via cif-deposit CGI script.	4086036.cif