Information card for entry 7241770

Structure parameters

• Formula: C60 H54 Cl4 N4 O4
• Calculated formula: C60 H54 Cl4 N4 O4
• Title of publication: Solvent-dependent alignments and halogen-related interactions in inclusion crystals of adamantane-based macrocycle with pyridazine moieties
• Authors of publication: Tominaga, Masahide; Hyodo, Tadashi; Hikami, Yuya; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 2
• Pages of publication: 436 - 442
• a: 16.524 ± 0.0014 Å
• b: 13.9309 ± 0.0012 Å
• c: 11.3445 ± 0.0009 Å
• α: 90°
• β: 107.39 ± 0.003°
• γ: 90°
• Cell volume: 2492.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No