Information card for entry 7063359

Structure parameters

• Formula: C83 H67 Cl4 N6 O12
• Calculated formula: C83 H67 Cl4 N6 O12
• 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: 12.939 ± 0.002 Å
• b: 13.108 ± 0.002 Å
• c: 23.799 ± 0.004 Å
• α: 95.07 ± 0.002°
• β: 92.406 ± 0.002°
• γ: 113.497 ± 0.002°
• Cell volume: 3674 ± 1 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: 0.1455
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No