Information card for entry 7106222

Structure parameters

• Formula: C12 H14 N2 O
• Calculated formula: C12 H14 N2 O
• SMILES: O=C(C(c1[nH]ccc1)(c1[nH]ccc1)C)C
• Title of publication: Meso-diacylated calix[4]pyrrole: Structural diversities and enhanced binding towards dihydrogenphosphate ion
• Authors of publication: Sanjeev P. Mahanta; B. Sathish Kumar; Pradeepta K. Panda
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 4496
• a: 7.0771 ± 0.0007 Å
• b: 19.1132 ± 0.0019 Å
• c: 8.2747 ± 0.0008 Å
• α: 90°
• β: 103.131 ± 0.002°
• γ: 90°
• Cell volume: 1090.02 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No