Information card for entry 1513167

Structure parameters

• Formula: C14 H18 N2 O8
• Calculated formula: C14 H18 N2 O8
• SMILES: [O-]C1=C(O)C(=O)C1=O.OC1=C([O-])C(=O)C1=O.[NH3+][C@@H]1CCCC[C@H]1[NH3+]
• 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: 7.5616 ± 0.0012 Å
• b: 13.63 ± 0.003 Å
• c: 14.338 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1477.7 ± 0.5 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1894
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No