Information card for entry 2108384

Structure parameters

• Formula: C40 H50 N2 O12
• Calculated formula: C40 H50 N2 O12
• SMILES: O(c1cc2CC[NH2+]Cc2cc1OC)C.O=C([O-])[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)[O-])C2.O=C(O)[C@H]1[C@H]2C=C[C@@H]([C@H]1C(=O)O)C2.O(c1cc2CC[NH2+]Cc2cc1OC)C
• Title of publication: The formation of the salt and neutral molecule cocrystal from equimolar solution of heliamine and bicyclo[2.2.1]hept-5-ene-<i>endo</i>-2,3-dicarboxylic acid
• Authors of publication: Shishkina, Svitlana V.; Isaiev, Ivan A.; Urzhuntseva, Viktoriya V.; Palchykov, Vitalii A.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 2
• a: 12.078 ± 0.002 Å
• b: 30.555 ± 0.002 Å
• c: 10.2038 ± 0.0009 Å
• α: 90°
• β: 107.272 ± 0.012°
• γ: 90°
• Cell volume: 3595.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No