Information card for entry 7243071

Structure parameters

• Common name: 4,4'-(ethane-1,2-diylbis(azanediyl))bis(3-methoxycyclobut-3-ene-1,2-dione)
• Chemical name: Sq-1,2-dimer
• Formula: C12 H12 N2 O6
• Calculated formula: C9.6 H9.6 N1.6 O4.8
• 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: 9.8568 ± 0.0001 Å
• b: 10.1633 ± 0.0001 Å
• c: 12.2811 ± 0.0001 Å
• α: 90°
• β: 101.617 ± 0.001°
• γ: 90°
• Cell volume: 1205.09 ± 0.02 ų
• Cell temperature: 122.99 ± 0.1 K
• Ambient diffraction temperature: 122.99 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.033
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No