Information card for entry 7243072

Structure parameters

• Common name: 4,4'-(propane-1,3-diylbis(methylazanediyl))bis(3-methoxycyclobut-3-ene-1,2-dione)
• Chemical name: Sq-1,3-methyldimer
• Formula: C15 H18 N2 O6
• Calculated formula: C15 H18 N2 O6
• SMILES: O(C1=C(N(C)CCCN(C2=C(OC)C(=O)C2=O)C)C(=O)C1=O)C
• 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: 8.4804 ± 0.0005 Å
• b: 13.0556 ± 0.0008 Å
• c: 13.3103 ± 0.001 Å
• α: 84.028 ± 0.006°
• β: 86.103 ± 0.006°
• γ: 89.868 ± 0.005°
• Cell volume: 1462.27 ± 0.17 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: 0.1433
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No