Information card for entry 7012587

Structure parameters

• Formula: C141 H98 Cl2 N22 Ni3 O4 Zn2
• Calculated formula: C141 H98 Cl2 N22 Ni3 O4 Zn2
• SMILES: [Zn]123([n]4ccc(C(=O)O[Ni]5678[Ni]9%10%11%12[Ni](OC(=O)c%13cc[n]([Zn]%14%15%16[n]%17c%18=C(c%19n%16c(C(=c%16[n]%15c(C(=c%15n%14c(=C(c%17cc%18)c%14ccccc%14)cc%15)c%14ccccc%14)cc%16)c%14ccccc%14)cc%19)c%14ccccc%14)cc%13)([n]%13c(N9c9[n]5cccc9)cccc%13)([n]5c(N%10c9[n]6cccc9)cccc5)([n]5c(N%11c6[n]7cccc6)cccc5)[n]5c(N%12c6[n]8cccc6)cccc5)cc4)n4c5C(=c6[n]3c(C(=c3n2c(=C(c2[n]1c(=C(c4cc5)c1ccccc1)cc2)c1ccccc1)cc3)c1ccccc1)cc6)c1ccccc1.C(Cl)Cl
• 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: 13.2756 ± 0.0001 Å
• b: 17.4339 ± 0.0001 Å
• c: 26.7913 ± 0.0002 Å
• α: 77.029 ± 0.0003°
• β: 85.976 ± 0.0003°
• γ: 88.9666 ± 0.0003°
• Cell volume: 6027.59 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1123
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No