Information card for entry 4308962

Structure parameters

• Formula: C61 H77 Cl15 N8 Ni2 O14
• Calculated formula: C59 H71 Cl9 N8 Ni2 O14
• SMILES: [Ni]123([N]4=Cc5c(c(c(c6c(c(c(C=[N]7[Ni]([N](=Cc8c(c(c(c9c(c(c(C=[N]1c1c4cc(c(c1)OC)OC)[nH]9)CC)C)[nH]8)C)CC)c1cc(c(cc71)OC)OC)([OH2])([O]=C(O2)C)(OC(=O)C)OC(=O)C)[nH]6)CC)C)[nH]5)C)CC)([OH2])[O]=C(O3)C.ClC(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: A Schiff Base Expanded Porphyrin Macrocycle that Acts as a Versatile Binucleating Ligand for Late First-Row Transition Metals
• Authors of publication: Jonathan L. Sessler; Elisa Tomat; Tarak D. Mody; Vincent M. Lynch; Jacqueline M. Veauthier; Utkir Mirsaidov; John T. Markert
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 2125 - 2127
• a: 16.394 ± 0.006 Å
• b: 17.049 ± 0.004 Å
• c: 17.506 ± 0.004 Å
• α: 62.24 ± 0.01°
• β: 88.22 ± 0.02°
• γ: 69.4 ± 0.02°
• Cell volume: 4001 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.196
• Residual factor for significantly intense reflections: 0.1006
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.377
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No