Information card for entry 7243069

Structure parameters

• Common name: 4,4'-(ethane-1,2-diylbis(azanediyl))bis(3-hydroxycyclobut-3-ene-1,2-dione)
• Chemical name: Sq-12-dimer-hydrate
• Formula: C10 H9 N2 O7
• Calculated formula: C10 H9 N2 O7
• SMILES: O=C1C(=O)C(=C1O)NCCNC1=C(O)C(=O)C1=O.O
• Title of publication: Hierarchy of π-stacking determines the conformational preferences of bis-squaramates
• Authors of publication: Singh, Abhishek; Singh, Reman Kumar; Patwari, G. Naresh
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 31
• Pages of publication: 5331 - 5336
• a: 11.8489 ± 0.0004 Å
• b: 15.6629 ± 0.0004 Å
• c: 11.8621 ± 0.0003 Å
• α: 90°
• β: 93.465 ± 0.002°
• γ: 90°
• Cell volume: 2197.44 ± 0.11 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.0615
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No