Information card for entry 7116846

Structure parameters

• Formula: C34 H24 N4 Ni O4
• Calculated formula: C34 H24 N4 Ni O4
• SMILES: c1n2c(cc1)C(=c1ccc3c4ccc5C(=c6ccc[n]6[Ni]2(n45)[n]13)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC
• 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: 34.4732 ± 0.0008 Å
• b: 9.868 ± 0.0002 Å
• c: 7.9143 ± 0.0002 Å
• α: 90°
• β: 100.724 ± 0.001°
• γ: 90°
• Cell volume: 2645.28 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No