Information card for entry 1559469

Structure parameters

• Common name: bis(dimethylamino)squaraine
• Formula: C8 H12 N2 O2
• Calculated formula: C8 H12 N2 O2
• SMILES: C1(=O)C(C([O-])=C1N(C)C)=[N+](C)C
• Title of publication: Experimental Charge Density Analysis and Electrostatic Properties of Crystalline 1,3-Bis(Dimethylamino)Squaraine and Its Dihydrate from Low Temperature (T = 18 and 20 K) XRD Data
• Authors of publication: Destro, Riccardo; Roversi, Pietro; Soave, Raffaella; Hovestad, Arjan; Lo Presti, Leonardo
• Journal of publication: Crystals
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 894
• a: 15.072 ± 0.002 Å
• b: 7.9873 ± 0.0009 Å
• c: 6.841 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 823.55 ± 0.18 ų
• Cell temperature: 18 ± 1 K
• Ambient diffraction temperature: 18 ± 1 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: 0.0417
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No