Information card for entry 3000562

Structure parameters

• Formula: C43 H44 N11 O20
• Calculated formula: C43 H44 N11 O20
• 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: 7.507 ± 0.019 Å
• b: 11.44 ± 0.03 Å
• c: 15.4 ± 0.04 Å
• α: 102.48 ± 0.03°
• β: 101.82 ± 0.03°
• γ: 98.28 ± 0.05°
• Cell volume: 1239 ± 6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No