Information card for entry 1513168

Structure parameters

• Formula: C10 H16 N2 O7
• Calculated formula: C10 H16 N2 O7
• SMILES: O=C1C(=O)C([O-])=C1[O-].[NH3+][C@@H]1CCCC[C@H]1[NH3+].O.O.O
• Title of publication: Noncentrosymmetric Crystals with Marked Nonlinear Optical Properties
• Authors of publication: Ivanova, Bojidarka; Spiteller, Michael
• Journal of publication: Journal of Physical Chemistry A
• Year of publication: 2010
• Journal volume: 114
• Pages of publication: 5099 - 5103
• a: 8.0606 ± 0.0007 Å
• b: 14.6983 ± 0.0016 Å
• c: 23.782 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2817.6 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.309
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No