Crystallography Open Database

Information card for entry 7054731

Preview

Coordinates	7054731.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H31 Cl Ni O3 P2
Calculated formula	C18 H31 Cl Ni O3 P2
SMILES	[Ni]12(Cl)[P](Oc3c2c(O[P]1(C(C)C)C(C)C)cc(O)c3)(C(C)C)C(C)C
Title of publication	Single step, high yield synthesis of para-hydroxy functionalized POCOP ligands and their Ni(ii) pincer derivatives
Authors of publication	García-Eleno, Marco A.; Padilla-Mata, Esteban; Estudiante-Negrete, Fabiola; Pichal-Cerda, Francisco; Hernández-Ortega, Simón; Toscano, Rubén A.; Morales-Morales, David
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	5
Pages of publication	3361
a	12.2454 ± 0.0014 Å
b	14.3018 ± 0.0016 Å
c	14.9082 ± 0.0017 Å
α	71.876 ± 0.002°
β	69.05 ± 0.003°
γ	71.933 ± 0.003°
Cell volume	2258.4 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0684
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.1118
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180101 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/47.	7054731.cif
138792	2015-06-07	cif/ Updating files of 7054731, 7054732, 7054733, 7054734 Original log message: Adding full bibliography for 7054731--7054734.cif.	7054731.cif
134029	2015-03-18	cif/ Adding structures of 7054731, 7054732, 7054733, 7054734 via cif-deposit CGI script.	7054731.cif