Crystallography Open Database

Information card for entry 7060618

Preview

Coordinates	7060618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H47 Cl N2 Ni O3 P2
Calculated formula	C30 H47 Cl N2 Ni O3 P2
SMILES	[Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)(C)C)C(C)(C)C)c(cc3)c1nc2ccccc2[nH]1)(C(C)(C)C)C(C)(C)C.OC
Title of publication	Novel meta-benzothiazole and benzimidazole functionalised POCOP-Ni(ii) pincer complexes as efficient catalysts in the production of diarylketones
Authors of publication	Castillo-García, Antonio A.; González-Sebastián, Lucero; Lomas-Romero, Leticia; Hernandez-Ortega, Simon; Toscano, Ruben A.; Morales-Morales, David
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	23
Pages of publication	10204 - 10216
a	7.9426 ± 0.0002 Å
b	12.3331 ± 0.0003 Å
c	17.1446 ± 0.0004 Å
α	75 ± 0.001°
β	83.451 ± 0.001°
γ	84.215 ± 0.001°
Cell volume	1607.17 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0733
Goodness-of-fit parameter for all reflections included in the refinement	0.949
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
267224 (current)	2021-07-05	cif/ Updating files of 7060618, 7060619 Original log message: Adding full bibliography for 7060618--7060619.cif.	7060618.cif
264679	2021-04-29	cif/ Adding structures of 7060618, 7060619 via cif-deposit CGI script.	7060618.cif