Information card for entry 7245464

Structure parameters

• Formula: C48 H40 Cl4 N8 O10
• Calculated formula: C48 H40 Cl4 N8 O10.004
• 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: 16.08 ± 0.006 Å
• b: 6.799 ± 0.005 Å
• c: 24.38 ± 0.011 Å
• α: 90°
• β: 102.86 ± 0.03°
• γ: 90°
• Cell volume: 2599 ± 2 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: 0.0605
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No