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Information card for entry 4501797
Preview
Coordinates | 4501797.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H36 N2 O8 |
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Calculated formula | C24 H36 N2 O8 |
SMILES | Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1.[N+](CC(=O)[O-])(C)(C)C.[N+](CC(=O)[O-])(C)(C)C.O |
Title of publication | Hierarchy of Supramolecular Synthons: Persistent Hydrogen Bonds Between Carboxylates and Weakly Acidic Hydroxyl Moieties in Cocrystals of Zwitterions |
Authors of publication | Kavuru, Padmini; Aboarayes, Dalia; Arora, Kapildev K.; Clarke, Heather D.; Kennedy, Alyssa; Marshall, Lissette; Ong, Tien Teng; Perman, Jason; Pujari, Twarita; Wojtas, Łukasz; Zaworotko, Michael J. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2010 |
Journal volume | 10 |
Journal issue | 8 |
Pages of publication | 3568 - 3584 |
a | 9.5079 ± 0.0003 Å |
b | 9.692 ± 0.0003 Å |
c | 26.9227 ± 0.0008 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2480.94 ± 0.13 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0381 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0815 |
Weighted residual factors for all reflections included in the refinement | 0.0842 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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