Information card for entry 7217111

Structure parameters

• Chemical name: 1,3-bis(dimethylamino)-2,4-dihydroxy-cyclobutendiylium dihydroxide, bis(inner salt), dihydrate
• Formula: C8 H16 N2 O4
• Calculated formula: C8 H16 N2 O4
• Title of publication: Structure and stability of bis(dimethylamino)squaraine and its hydrates: A study using XRD, IR spectroscopy, and thermodynamic measurements
• Authors of publication: Lunelli, Bruno; Soave, Raffaella; Destro, Riccardo
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 1999
• Journal volume: 1
• Journal issue: 7
• Pages of publication: 1469
• a: 8.0254 ± 0.0011 Å
• b: 7.4851 ± 0.0014 Å
• c: 17.7967 ± 0.0033 Å
• α: 90°
• β: 90.98 ± 0.02°
• γ: 90°
• Cell volume: 1068.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for all reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.0879
• Goodness-of-fit parameter for all reflections: 0.877
• Goodness-of-fit parameter for significantly intense reflections: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No