Information card for entry 4502360

Structure parameters

• Formula: C5 H26 N4 O6
• Calculated formula: C5 H26 N4 O6
• SMILES: C1CN(C[C@H](C)N1N)N.O.O.O.O.O.O
• Title of publication: Ferroelectric Homochiral Organic Molecular Crystals
• Authors of publication: Zhang, Tong; Chen, Li-Zhuang; Gou, Min; Li, Yong-Hua; Fu, Da-Wei; Xiong, Ren-Gen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 1025
• a: 7.2962 ± 0.0015 Å
• b: 12.692 ± 0.003 Å
• c: 7.9192 ± 0.0016 Å
• α: 90°
• β: 110.42 ± 0.03°
• γ: 90°
• Cell volume: 687.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No