Information card for entry 1507532

Structure parameters

• Formula: C18 H18 N2 O2
• Calculated formula: C18 H18 N2 O2
• SMILES: Oc1cc(O)ccc1.n1ccc(cc1)CCc1ccncc1
• Title of publication: Discrete versus Infinite Molecular Self-Assembly: Control in Crystalline Hydrogen-Bonded Assemblies Based on Resorcinol
• Authors of publication: Papaefstathiou, Giannis S.; MacGillivray, Leonard R.
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 24
• Pages of publication: 3835
• a: 7.7074 ± 0.0015 Å
• b: 9.146 ± 0.002 Å
• c: 11.804 ± 0.002 Å
• α: 87.94 ± 0.03°
• β: 86.55 ± 0.03°
• γ: 71.33 ± 0.03°
• Cell volume: 786.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0652
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1349
• Weighted residual factors for significantly intense reflections: 0.1166
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.102
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No