Information card for entry 7245461

Structure parameters

• Formula: C48 H40 Br4 N8 O7.58
• Calculated formula: C48 H40 Br4 N8 O7.6
• Title of publication: Water adsorption in porous organic crystals of adamantane-bearing macrocycles
• Authors of publication: Tominaga, Masahide; Hyodo, Tadashi; Mizuno, Kosuke; Kawahata, Masatoshi; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 16.0547 ± 0.0009 Å
• b: 7.0993 ± 0.0005 Å
• c: 23.8784 ± 0.0015 Å
• α: 90°
• β: 103.423 ± 0.003°
• γ: 90°
• Cell volume: 2647.2 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1861
• Residual factor for significantly intense reflections: 0.125
• Weighted residual factors for significantly intense reflections: 0.3357
• Weighted residual factors for all reflections included in the refinement: 0.3648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No