Information card for entry 7101453

Structure parameters

• Formula: C12 H15 N3 O2
• Calculated formula: C12 H15 N3 O2
• SMILES: C1N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)N1
• Title of publication: Porous 3-D honeycomb architecture by self-assembly of helical H-bonded molecular tapes
• Authors of publication: Schaffner, Arnaud-Pierre; Lena, Gersande; Roussel, Solveig; Wawrezinieck, Anne; Aubry, André; Briand, Jean-Paul; Didierjean, Claude; Guichard, Gilles
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 39
• Pages of publication: 4069 - 4071
• a: 15.3543 ± 0.0011 Å
• b: 15.3543 ± 0.0011 Å
• c: 9.7571 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1992.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No