Crystallography Open Database

Information card for entry 7058466

Preview

Coordinates	7058466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H32 N2 Ni O4
Calculated formula	C40 H32 N2 Ni O4
Title of publication	Redox-switching of ternary Ni(ii) and Cu(ii) complexes: synthesis, experimental and theoretical studies along with second-order nonlinear optical properties
Authors of publication	Novoa, Néstor; Manzur, Carolina; Roisnel, Thierry; Dorcet, Vincent; Cabon, Nolwenn; Robin-Le Guen, Françoise; Ledoux-Rak, Isabelle; Kahlal, Samia; Saillard, Jean-Yves; Carrillo, David; Hamon, Jean-René
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	26
Pages of publication	10468
a	6.0553 ± 0.0002 Å
b	28.0406 ± 0.0009 Å
c	18.5892 ± 0.0006 Å
α	90°
β	91.388 ± 0.001°
γ	90°
Cell volume	3155.41 ± 0.18 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
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	0.0789
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1331
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation probe	x-ray
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
224793 (current)	2019-11-08	cif/ Updating files of 7058466, 7058467, 7058468, 7058469 Original log message: Adding full bibliography for 7058466--7058469.cif.	7058466.cif
215806	2019-06-11	cif/ Adding structures of 7058466, 7058467, 7058468, 7058469 via cif-deposit CGI script.	7058466.cif