Crystallography Open Database

Information card for entry 4348412

Preview

Coordinates	4348412.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 Br N Ni O P
Calculated formula	C19 H25 Br N Ni O P
SMILES	[Ni]12(c3ccccc3c3[n]2c(O[P]1(C(C)(C)C)C(C)(C)C)ccc3)Br
Title of publication	Arene C(sp(2))-H Metalation at Ni(II) Modeled with a Reactive PONCPh Ligand.
Authors of publication	Jongbloed, Linda S.; García-López, Diego; van Heck, Richard; Siegler, Maxime A.; Carbó, Jorge J; van der Vlugt, Jarl Ivar
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	16
Pages of publication	8041 - 8047
a	10.3975 ± 0.0003 Å
b	31.1662 ± 0.001 Å
c	12.4348 ± 0.0004 Å
α	90°
β	103.285 ± 0.001°
γ	90°
Cell volume	3921.7 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.082
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0809
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
232904 (current)	2019-11-23	cif/ Adding structures of 4348412 via cif-deposit CGI script.	4348412.cif