Crystallography Open Database

Information card for entry 7061169

Preview

Coordinates	7061169.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H28 N2 Ni O Si
Calculated formula	C15 H28 N2 Ni O Si
SMILES	c12c3cccc1C[N](C)(C)[Ni]2([N](C3)(C)C)O[Si](C)(C)C
Title of publication	Aerobic oxidation-functionalization of the aryl moiety in van Koten's pincer complex (NCN)Ni(ii)Br: relevance to carbon–heteroatom coupling reactions promoted by high-valent nickel species
Authors of publication	Cloutier, Jean-Philippe; Zamani, Fahimeh; Zargarian, Davit
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	4
Pages of publication	1800 - 1807
a	12.381 ± 0.0007 Å
b	13.9962 ± 0.0008 Å
c	11.9361 ± 0.0007 Å
α	90°
β	121.228 ± 0.0019°
γ	90°
Cell volume	1768.7 ± 0.18 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0612
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1633
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
272721 (current)	2022-02-04	cif/ Updating files of 7061169 Original log message: Adding full bibliography for 7061169.cif.	7061169.cif
271652	2021-12-31	cif/ Adding structures of 7061169 via cif-deposit CGI script.	7061169.cif