Information card for entry 7241772

Structure parameters

• Formula: C54 H48 Cl8 N4 O4
• Calculated formula: C54 H48 Cl8 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: 16.397 ± 0.004 Å
• b: 13.84 ± 0.003 Å
• c: 11.647 ± 0.003 Å
• α: 90°
• β: 108.793 ± 0.003°
• γ: 90°
• Cell volume: 2502.2 ± 1 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: 0.0983
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No