Crystallography Open Database

Information card for entry 7060619

Preview

Coordinates	7060619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H35 Cl N2 Ni O2 P2
Calculated formula	C25 H35 Cl N2 Ni O2 P2
SMILES	[Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3c1[nH]c2ccccc2n1)(C(C)C)C(C)C
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	17.1985 ± 0.0011 Å
b	15.1991 ± 0.0009 Å
c	10.8855 ± 0.0006 Å
α	90°
β	104.68 ± 0.002°
γ	90°
Cell volume	2752.6 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	7060619.cif
264679	2021-04-29	cif/ Adding structures of 7060618, 7060619 via cif-deposit CGI script.	7060619.cif