Information card for entry 7041097

Structure parameters

• Formula: C37 H42 Cl3 N3 Ni O2
• Calculated formula: C37 H42 Cl3 N3 Ni O2
• SMILES: [Ni](Cl)(Cl)(Cl)Oc1ccc2ccccc2c1/C=[NH+]/c1c(cc(c(/[NH+]=C/c2c([O-])ccc3ccccc23)c1C)C)C.[NH+](CC)(CC)CC
• Title of publication: Varying structural motifs in the salen based metal complexes of Co(ii), Ni(ii) and Cu(ii): synthesis, crystal structures, molecular dynamics and biological activities.
• Authors of publication: Saini, Anoop Kumar; Kumari, Pratibha; Sharma, Vinay; Mathur, Pradeep; Mobin, Shaikh M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 19096 - 19108
• a: 12.7707 ± 0.001 Å
• b: 9.6844 ± 0.0008 Å
• c: 29.68 ± 0.002 Å
• α: 90°
• β: 98.954 ± 0.007°
• γ: 90°
• Cell volume: 3626 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1268
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.2318
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No