Information card for entry 3000560

Structure parameters

• Formula: C12.29 H11.76 N2.29 O7.18
• Calculated formula: C12.29 H11.73 N2.29 O7.19
• Title of publication: Tuning of a Hydrogen-Bonded Organic Framework by Liquid-Assisted Mechanosynthesis between Trans-Aconitic Acid and Isonicotinamide
• Authors of publication: Gogoi, Diptajyoti; Sasaki, Toshiyuki; Kalita, Nabadeep; Sethi, Tapaswini; Ichiyanagi, Kouhei; Nakane, Takanori; Kawamoto, Akihiro; Das, Dinabandhu; Kurisu, Genji; Thakuria, Ranjit
• Journal of publication: Chemistry A European Journal
• Year of publication: 2025
• Journal volume: 31
• Pages of publication: e202403427(1) - e202403427(10)
• a: 27.933 Å
• b: 15.206 Å
• c: 7.146 Å
• α: 90°
• β: 109.13°
• γ: 90°
• Cell volume: 2867.64 ų
• Cell temperature: 79 K
• Ambient diffraction temperature: 79 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2584
• Residual factor for significantly intense reflections: 0.1444
• Weighted residual factors for significantly intense reflections: 0.3735
• Weighted residual factors for all reflections included in the refinement: 0.409
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.02508 Å
• Diffraction radiation type: electrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No