Crystallography Open Database

Information card for entry 7246821

Preview

Coordinates	7246821.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H43 N8 Ni O16.5
Calculated formula	C52 H42.25 N8 Ni O16.5
SMILES	[Ni]1234([n]5c(c(c(c(c5C=[N]1N=C(O3)c1c(O)cccc1)C(=O)OCC)c1ccc(N(=O)=O)cc1)C(=O)OC=C)C)[n]1c(C)c(c(c(c1C=[N]2N=C(O4)c1c(O)cccc1)C(=O)OCC)c1ccc(N(=O)=O)cc1)C(=O)OCC.O
Title of publication	A pyridine dicarboxylate based hydrazone Schiff base for reversible colorimetric recognition of Ni2+ and PPi
Authors of publication	Bawa, Rashim; Negi, Swati; Singh, Bholey; Pani, Balaram; Kumar, Rakesh
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	23
Pages of publication	15391 - 15400
a	16.418 ± 0.006 Å
b	19.301 ± 0.007 Å
c	35.287 ± 0.012 Å
α	82.233 ± 0.008°
β	90°
γ	90°
Cell volume	11079 ± 7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.5508
Residual factor for significantly intense reflections	0.2187
Weighted residual factors for significantly intense reflections	0.3081
Weighted residual factors for all reflections included in the refinement	0.3936
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7246821.cif
283951	2023-05-23	cif/ Adding structures of 7246820, 7246821 via cif-deposit CGI script.	7246821.cif