Information card for entry 4001841

Structure parameters

• Formula: C44 H54 I2 N2 O2
• Calculated formula: C44 H54 I2 N2 O2
• SMILES: IC#Cc1ccc(cc1)C#CI.CCCCCCCCCCOc1ccc(cc1)C#N.CCCCCCCCCCOc1ccc(cc1)C#N
• Title of publication: Halogen-Bonding Complexes Based on Bis(iodoethynyl)benzene Units: A New Versatile Route to Supramolecular Materials
• Authors of publication: González, Lucía; Gimeno, Nélida; Tejedor, Rosa María; Polo, Víctor; Ros, M. Blanca; Uriel, Santiago; Serrano, José Luis
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 22
• Pages of publication: 4503
• a: 8.608 ± 0.003 Å
• b: 10.221 ± 0.004 Å
• c: 13.297 ± 0.005 Å
• α: 97.85 ± 0.03°
• β: 96.79 ± 0.03°
• γ: 113.64 ± 0.04°
• Cell volume: 1042.2 ± 0.8 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.2913
• Residual factor for significantly intense reflections: 0.1092
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.2204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No