Information card for entry 7103726

Structure parameters

• Formula: C44 H36 I18 N16 Zn2
• Calculated formula: C44 H36 I18 N16 Zn2
• SMILES: c12cccc3[n]1[Zn]145([N](=Cc6[n]1cccc6)N3)[n]1c(cccc1N[N]4=Cc1[n]5cccc1)c1[n]3c(N[N]4=Cc5[n](cccc5)[Zn]5634[n]3c2cccc3N[N]5=Cc2cccc[n]62)ccc1.II.I[I-]I.I[I-]I.II.II.I[I-]I.I[I-]I
• Title of publication: Construction of the first cross-linked double helical polyiodide
• Authors of publication: Martin Schroder; Alexander J. Blake; Neil Champness; Caitlin J. Horn; Vito Lippolis
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2003
• a: 15.505 ± 0.002 Å
• b: 11.28 ± 0.001 Å
• c: 21.938 ± 0.002 Å
• α: 90°
• β: 107.268 ± 0.002°
• γ: 90°
• Cell volume: 3664 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No