Information card for entry 7714746

Structure parameters

• Chemical name: DAT-MOF-3
• Formula: C100 H59 N8 O24 Zn6
• Calculated formula: C100 H59 N8 O24 Zn6
• Title of publication: Radical qubits photo-generated in acene-based metal-organic frameworks.
• Authors of publication: Orihashi, Kana; Yamauchi, Akio; Inoue, Miku; Parmar, Bhavesh; Fujiwara, Saiya; Kimizuka, Nobuo; Asada, Mizue; Nakamura, Toshikazu; Yanai, Nobuhiro
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 872 - 876
• a: 18.5415 ± 0.0005 Å
• b: 18.8522 ± 0.0003 Å
• c: 23.5975 ± 0.0005 Å
• α: 101.451 ± 0.002°
• β: 110.314 ± 0.002°
• γ: 90.019 ± 0.002°
• Cell volume: 7559.9 ± 0.3 ų
• Cell temperature: 99.93 ± 0.14 K
• Ambient diffraction temperature: 99.93 ± 0.14 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: 0.121
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.3064
• Weighted residual factors for all reflections included in the refinement: 0.3154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No