Crystallography Open Database

Information card for entry 7226066

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Structure parameters

Common name	[Ni2(NO3)3(l-methyl)]
Formula	C25 H31 N7 Ni2 O10
Calculated formula	C25 H31 N7 Ni2 O10
SMILES	[Ni]1234([O]5[Ni]67(ON(=[O]1)=O)(ON(=[O]6)=O)[N](Cc1c5c(cc(c1)C)C[N]3(C)CCc1[n]4cccc1)(C)CCc1[n]7cccc1)ON(=[O]2)=O
Title of publication	Role of para-substitution in controlling phosphatase activity of dinuclear NiII complexes of Mannich-base ligands: experimental and DFT studies†
Authors of publication	Das, Debasis; Sanyal, Ria; Zhang, Xuepeng; Chakraborty, Prateeti; Mautner, Franz Andreas; Zhao, Cunyuan
Journal of publication	RSC Adv.
Year of publication	2016
a	10.6333 ± 0.0013 Å
b	15.63 ± 0.002 Å
c	18.033 ± 0.002 Å
α	90°
β	97.823 ± 0.002°
γ	90°
Cell volume	2969.2 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0675
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1316
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7226066.cif
184705	2016-07-28	cif/ Adding structures of 7226065, 7226066, 7226067, 7226068 via cif-deposit CGI script.	7226066.cif