Information card for entry 7243070

Structure parameters

• Common name: 4,4'-(ethane-1,2-diylbis(methylazanediyl))bis(3-methoxycyclobut-3-ene-1,2-dione)
• Chemical name: Sq-1,2-methyldimer
• Formula: C14 H16 N2 O6
• Calculated formula: C14 H16 N2 O6
• SMILES: O=C1C(=C(N(CCN(C2=C(OC)C(=O)C2=O)C)C)C1=O)OC
• 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: 7.8262 ± 0.0003 Å
• b: 9.1203 ± 0.0004 Å
• c: 10.2647 ± 0.0004 Å
• α: 79.094 ± 0.004°
• β: 86.345 ± 0.003°
• γ: 79.409 ± 0.003°
• Cell volume: 706.86 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No