Information card for entry 7217112

Structure parameters

• Chemical name: 1,3-bis(dimethylamino)-2,4-dihydroxy-cyclobutendiylium dihydroxide, bis(inner salt), tetrahydrate.
• Formula: C4 H10 N O3
• Calculated formula: C4 H10 N O3
• 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: 21.6397 ± 0.0033 Å
• b: 8.3029 ± 0.001 Å
• c: 7.1004 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1275.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.0971
• Goodness-of-fit parameter for all reflections: 1.072
• Goodness-of-fit parameter for significantly intense reflections: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No