Information card for entry 7215465

Structure parameters

• Formula: C37 H56 Cl3 N3 O4
• Calculated formula: C37 H56 Cl3 N3 O4
• SMILES: [C@@H]1(CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@@H](CCCC(C)C)C)C)C1)C)OC(=O)NCCNc1ccc(cc1)N(=O)=O.C(Cl)(Cl)Cl
• Title of publication: Self-assembly patterns of steroid-based all-organic ferroelectrics: valuable insights from the single-crystals derived from an organogel and solution
• Authors of publication: Asthana, Deepak; Keshri, Sudhir K.; Hundal, Geeta; Sharma, Gyaneswar; Mukhopadhyay, Pritam
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4861
• a: 13.262 ± 0.003 Å
• b: 13.508 ± 0.002 Å
• c: 24.549 ± 0.004 Å
• α: 76.154 ± 0.008°
• β: 86.364 ± 0.009°
• γ: 63.763 ± 0.008°
• Cell volume: 3825.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1517
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No