Information card for entry 7229638

Structure parameters

• Chemical name: N,N?-bis(2-(dimethylamino)ethyl)squaramide
• Formula: C12 H22 N4 O2
• Calculated formula: C12 H22 N4 O2
• SMILES: O=C1C(=C(NCCN(C)C)C1=O)NCCN(C)C
• Title of publication: Polymorphism in secondary squaramides: on the importance of π-interactions involving the four membered ring
• Authors of publication: Prohens, Rafel; Portell, Anna; Vallcorba, Oriol; Font-Bardia, Mercè; Bauzá, Antonio; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 237
• a: 6.0552 ± 0.0003 Å
• b: 14.4565 ± 0.0008 Å
• c: 15.8765 ± 0.0009 Å
• α: 90°
• β: 97.773 ± 0.002°
• γ: 90°
• Cell volume: 1377.01 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0531
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No