Information card for entry 7102074

Structure parameters

• Formula: C19.5 H18.5 Cl1.5 I N
• Calculated formula: C19.5 H18.5 Cl1.5 I N
• SMILES: [I-].[NH3+]C(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)(Cl)Cl
• Title of publication: Hydrogen-bonded cubanes and ladder fragments by analogy with the inorganic solid state.
• Authors of publication: Bond, Andrew D; Jørgensen, Wendie H; Pløger, Jane M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 31
• Pages of publication: 3273 - 3275
• a: 11.7438 ± 0.0004 Å
• b: 11.9457 ± 0.0004 Å
• c: 14.9678 ± 0.0005 Å
• α: 71.057 ± 0.002°
• β: 69.997 ± 0.002°
• γ: 85.534 ± 0.002°
• Cell volume: 1864.97 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.2038
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No