Information card for entry 8102752

Structure parameters

• Formula: C50 H38 N12 Ni3 O4 S2
• Calculated formula: C50 H38 N12 Ni3 O4 S2
• SMILES: [Ni]1234([Ni]5678[Ni](OC(=O)c9sccc9)([n]9c(N5c5[n]1cccc5)cccc9)([n]1c(N6c5[n]2cccc5)cccc1)([n]1c(N7c2[n]3cccc2)cccc1)[n]1c(N8c2[n]4cccc2)cccc1)OC(=O)c1sccc1
• Title of publication: Crystal structure of tetrakis[m3-bis(2-pyridyl)amido]-di(2-thiophenecarboxylato)trinickel(II), Ni3(C10H8N3)4(C5H3O2S)2
• Authors of publication: Jing Zhang; Long-Guan Zhu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 478
• a: 27.3541 ± 0.0014 Å
• b: 18.5693 ± 0.0009 Å
• c: 18.5693 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9432.2 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No