Information card for entry 7116843

Structure parameters

• Formula: C64 H48 N8 S4 Zn2
• Calculated formula: C64 H48 N8 S4 Zn2
• SMILES: c1ccc2=C(c3ccc4c5ccc6C(=c7ccc[n]7[Zn]7(n56)n5c(c6ccc8C(=c9ccc[n]9[Zn]([n]12)(n34)n68)c1ccc(cc1)SC)ccc5C(=c1ccc[n]71)c1ccc(cc1)SC)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: 15.1355 ± 0.0004 Å
• b: 14.9332 ± 0.0004 Å
• c: 24.9048 ± 0.0005 Å
• α: 90°
• β: 106.399 ± 0.001°
• γ: 90°
• Cell volume: 5400 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.1008
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No