Information card for entry 7116850

Structure parameters

• Formula: C136 H96 N16 O16 Zn4
• Calculated formula: C136 H96 N16 O16 Zn4
• SMILES: c1ccc2C(=c3[n]4c(cc3)c3ccc5C(=c6ccc[n]6[Zn]6(n35)n3cccc3C(=c3[n]6c(cc3)c3n5c(C(=c6[n](ccc6)[Zn]65[n]5cccc5=C(c5ccc(c7ccc8C(=c9ccc[n]9[Zn]9(n78)n7cccc7C(=c7[n]9c(c8n9c(C(=c%10[n](ccc%10)[Zn]49n12)c1ccc(cc1)C(=O)OC)cc8)cc7)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC)n65)c1ccc(cc1)C(=O)OC)c1ccc(cc1)C(=O)OC)cc3)c1ccc(cc1)C(=O)OC)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: 15.3648 ± 0.0009 Å
• b: 19.7305 ± 0.0011 Å
• c: 23.6393 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7166.4 ± 0.7 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 23
• Hermann-Mauguin space group symbol: I 2 2 2
• Hall space group symbol: I 2 2
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No