Information card for entry 7116839

Structure parameters

• Formula: C32 H26 N4 Ni S2
• Calculated formula: C32 H26 N4 Ni S2
• SMILES: c1ccc2C(=c3ccc[n]3[Ni]3(n12)[n]1cccc1=C(c1cccn31)c1ccc(cc1)SC)c1ccc(cc1)SC
• Title of publication: On Zn(II) 2,2'-bisdipyrrin circular helicates
• Authors of publication: Stephane A. Baudron; Herve Ruffin; Mir Wais Hosseini
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5906
• a: 18.0049 ± 0.0009 Å
• b: 9.0457 ± 0.0004 Å
• c: 32.7494 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5333.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0739
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No