Information card for entry 7243068

Structure parameters

• Common name: 4,4'-(butane-1,4-diylbis(azanediyl))bis(3-methoxycyclobut-3-ene-1,2-dione)
• Chemical name: Sq-1,4-dimer
• Formula: C14 H16 N2 O6
• Calculated formula: C7 H8 N O3
• 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: 8.4828 ± 0.0016 Å
• b: 12.528 ± 0.002 Å
• c: 6.6496 ± 0.0011 Å
• α: 90°
• β: 92.535 ± 0.016°
• γ: 90°
• Cell volume: 706 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1162
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2552
• Weighted residual factors for all reflections included in the refinement: 0.2825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No