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Information card for entry 3000562
Preview
Coordinates | 3000562.cif |
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Original paper (by DOI) | HTML |
Formula | C43 H44 N11 O20 |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
297458 (current) | 2025-01-24 | cif/ Updating files of 3000562 Original log message: Releasing structure 3000562 into public domain as published material. |
3000562.cif |
294122 | 2024-08-15 | cif/ Adding structures of 3000562 via cif-deposit CGI script. |
3000562.cif |
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Users of the data should acknowledge the original authors of the
structural data.