Information card for entry 7012585

Structure parameters

• Formula: C52 H40 N14 Ni3 O4
• Calculated formula: C52 H40 N14 Ni3 O4
• SMILES: [Ni]1234([Ni]5678[Ni](OC(=O)c9ccncc9)([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)c1ccncc1
• Title of publication: Supramolecular assembly of linear trinickel complexes incorporating metalloporphyrins: a novel one-dimensional polymer and oligomer
• Authors of publication: Tsao, Ting-Bin; Lee, Gene-Hsiang; Yeh, Chen-Yu; Peng, Shie-Ming
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 8
• Pages of publication: 1465
• a: 16.5862 ± 0.0001 Å
• b: 16.1383 ± 0.0001 Å
• c: 18.27 ± 0.0001 Å
• α: 90°
• β: 103.039 ± 0.0004°
• γ: 90°
• Cell volume: 4764.3 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No