Information card for entry 7055956

Structure parameters

• Formula: C9 H19 N4 Ni O2.5 S2
• Calculated formula: C9 H19 N4 Ni O2.5 S2
• SMILES: C(=N[Ni]123(N=C=S)[N](CC[OH]1)(CCC[NH2]3)CC[OH]2)=S.O
• Title of publication: Design, structures and study of non-covalent interactions of mono-, di-, and tetranuclear complexes of a bifurcated quadridentate tripod ligand, N-(aminopropyl)-diethanolamine
• Authors of publication: Sama, Farasha; Ansari, Istikhar A.; Raizada, Mukul; Ahmad, Musheer; Nagaraja, C. M.; Shahid, M.; Kumar, Abhinav; Khan, Kulsum; Siddiqi, Zafar A.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1959
• a: 16.48 ± 0.0012 Å
• b: 13.6513 ± 0.001 Å
• c: 14.4161 ± 0.001 Å
• α: 90°
• β: 115.185 ± 0.002°
• γ: 90°
• Cell volume: 2934.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1126
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0759
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No