Information card for entry 7228238

Structure parameters

• Formula: C21.6 H25.6 N2 O5.2 S0.8
• Calculated formula: C21.6 H25.6 N2 O5.2 S0.8
• SMILES: Oc1ccc(cc1)CCNC1=C(NCCc2ccc(O)cc2)C(=O)C1=O.S(=O)(C)C.S(=O)(C)C.O
• Title of publication: A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides
• Authors of publication: Prohens, Rafel; Frontera, Antonio; Portell, Anna; Font-Bardia, Merce; Bauza, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 23.485 ± 0.01 Å
• b: 9.632 ± 0.004 Å
• c: 47.03 ± 0.019 Å
• α: 90°
• β: 96.764 ± 0.01°
• γ: 90°
• Cell volume: 10564 ± 8 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 5
• 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: 0.3231
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 0.703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No