Information card for entry 4330691

Structure parameters

• Common name: (Me4N)[Ni(OiBu)-OH] toluene
• Formula: C43 H61 N7 Ni O4
• Calculated formula: C43 H61 N7 Ni O4
• SMILES: [Ni]12(O)N3C(=O)c4[n]1c(cc(OCC(C)C)c4)C(=O)N2c1cccc(c1)CN(C)CCN(C)CCN(C)Cc1cccc3c1.[N+](C)(C)(C)C.Cc1ccccc1
• Title of publication: Synthesis of Binucleating Macrocycles and Their Nickel(II) Hydroxo- and Cyano-Bridged Complexes with Divalent Ions: Anatomical Variation of Ligand Features
• Authors of publication: Xiaofeng Zhang; Deguang Huang; Yu-Sheng Chen; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11017 - 11029
• a: 12.2953 ± 0.001 Å
• b: 12.6618 ± 0.001 Å
• c: 26.974 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4199.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No