Information card for entry 7063362

Structure parameters

• Formula: C165 H132 Br6 N12 O24
• Calculated formula: C165 H132 Br6 N12 O24
• Title of publication: Macrocycle-based charge transfer co-crystals with specific selective vapochromism to benzene
• Authors of publication: Zeng, Fei; Tang, Lin-Li; Bao, Wen-Hu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 32
• Pages of publication: 14480 - 14485
• a: 12.903 ± 0.003 Å
• b: 13.152 ± 0.003 Å
• c: 23.932 ± 0.006 Å
• α: 86.21 ± 0.003°
• β: 88.225 ± 0.003°
• γ: 64.678 ± 0.003°
• Cell volume: 3663 ± 1.5 ų
• Cell temperature: 296.15 ± 0.1 K
• Ambient diffraction temperature: 296.15 ± 0.1 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: 0.1947
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1736
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No