Information card for entry 7703741

Structure parameters

• Formula: C30.5 H37.5 Cl2 N8.5 Ni O13
• Calculated formula: C30.5 H37.5 Cl2 N8.5 Ni O13
• SMILES: [Ni]123456[n]7c8cccc7C[N]1(CC[O]5CC[O]6CC[N]2(C8)Cc1[n]3c2ccccc2[nH]1)Cc1[nH]c2ccccc2[n]41.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N(=O)(=O)C.N(=O)(=O)C
• Title of publication: Structural, magnetic, redox and theoretical characterization of seven-coordinate first-row transition metal complexes with a macrocyclic ligand containing two benzimidazolyl N-pendant arms.
• Authors of publication: Drahoš, Bohuslav; Císařová, Ivana; Laguta, Oleksii; Santana, Vinicius T.; Neugebauer, Petr; Herchel, Radovan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 14
• Pages of publication: 4425 - 4440
• a: 13.8336 ± 0.0004 Å
• b: 14.9837 ± 0.0004 Å
• c: 18.6193 ± 0.0005 Å
• α: 76.937 ± 0.001°
• β: 76.347 ± 0.001°
• γ: 86.028 ± 0.001°
• Cell volume: 3652.76 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No