Information card for entry 7208582

Structure parameters

• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: O=C(N)C1(Cc2c(C1)cccc2)C(=O)N
• Title of publication: Assembly of robust two-dimensional sheet structures from crystalline ring-fused malonamides via cooperative hydrogen bonding of amide groups
• Authors of publication: Kawai, Hidetoshi; Hosoda, Daisuke
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 5717
• a: 10.153 ± 0.006 Å
• b: 8.109 ± 0.004 Å
• c: 12.906 ± 0.008 Å
• α: 90°
• β: 110.708 ± 0.006°
• γ: 90°
• Cell volume: 993.9 ± 1 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No