Information card for entry 7115053

Structure parameters

• Formula: C61.5 H73.5 Cl4.5 N4 O8 Zn
• Calculated formula: C61.5 H73.5 Cl4.5 N4 O8 Zn
• SMILES: [Zn]123[n]4c5=C6c7n3c(C(=c3[n]2c(C2=c8n1c(=C(c4cc5)[C@@H]1C(C)(C)[C@@H]1C(=O)OCCCCCCCCOC(=O)[C@@H]1[C@H]2C1(C)C)cc8)cc3)[C@@H]1C(C)(C)[C@@H]1C(=O)OCCCCCCCCOC(=O)[C@@H]1[C@H]6C1(C)C)cc7.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Nickel porphyrin nanotweezers
• Authors of publication: Gazeau, Stéphanie; Pécaut, Jacques; Marchon, Jean-Claude
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1644
• a: 14.1554 ± 0.0017 Å
• b: 14.795 ± 0.003 Å
• c: 16.406 ± 0.003 Å
• α: 84.311 ± 0.014°
• β: 77.063 ± 0.01°
• γ: 65.296 ± 0.01°
• Cell volume: 3042.1 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No