Information card for entry 2018925

Structure parameters

• Chemical name: Bis{(<i>E</i>,<i>E</i>)-3,5-bis[4-(diethylamino)benzylidene]-4-oxopiperidinium} decanedioate
• Formula: C64 H88 N6 O6
• Calculated formula: C64 H88 N6 O6
• SMILES: C1/C(=C\c2ccc(N(CC)CC)cc2)C(=O)C(=C\c2ccc(cc2)N(CC)CC)\C[NH2+]1.O=C([O-])CCCCCCCCC(=O)[O-].C1C(=C\c2ccc(N(CC)CC)cc2)/C(=O)/C(=C/c2ccc(N(CC)CC)cc2)C[NH2+]1
• Title of publication: Supramolecular synthesis based on piperidone derivatives and pharmaceutically acceptable co-formers
• Authors of publication: Sandhu, Bhupinder; Draguta, Sergiu; Kinnibrugh, Tiffany L.; Khrustalev, Victor N.; Timofeeva, Tatiana V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: 421 - 427
• a: 8.2905 ± 0.0008 Å
• b: 12.7532 ± 0.0013 Å
• c: 14.0762 ± 0.0014 Å
• α: 87.076 ± 0.002°
• β: 77.516 ± 0.002°
• γ: 78.66 ± 0.002°
• Cell volume: 1424.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.07
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes