Crystallography Open Database

Information card for entry 4333534

Preview

Structure parameters

Formula	C37 H57 B F4 N3 Ni O2
Calculated formula	C37 H57 B F4 N3 Ni O2
Title of publication	Five Coordinate M(II)-Diphenolate [M = Zn(II), Ni(II), and Cu(II)] Schiff Base Complexes Exhibiting Metal- and Ligand-Based Redox Chemistry
Authors of publication	Mark Franks; Anastasia Gadzhieva; Laura Ghandhi; David Murrell; Alexander J. Blake; E. Stephen Davies; William Lewis; Fabrizio Moro; Jonathan McMaster; Martin Schröder
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	660 - 670
a	18.7143 ± 0.0006 Å
b	10.7572 ± 0.0002 Å
c	19.8843 ± 0.0006 Å
α	90°
β	114.466 ± 0.003°
γ	90°
Cell volume	3643.54 ± 0.19 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	7
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	0.0598
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4333534.cif
179438	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/35.	4333534.cif
99329	2014-01-31	cif/ Adding structures of 4333534 via cif-deposit CGI script.	4333534.cif