Information card for entry 4001842

Structure parameters

• Formula: C30 H54 I2 N2 O2
• Calculated formula: C40 H54 I2 N2 O2
• SMILES: IC#Cc1ccc(cc1)C#CI.CCCCCCCCCCOc1ccncc1.CCCCCCCCCCOc1ccncc1
• 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: 7.728 ± 0.003 Å
• b: 9.453 ± 0.004 Å
• c: 14.8 ± 0.005 Å
• α: 75.71 ± 0.03°
• β: 84 ± 0.03°
• γ: 66.93 ± 0.04°
• Cell volume: 963.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2226
• Residual factor for significantly intense reflections: 0.1115
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No