Information card for entry 4116122

Structure parameters

• Common name: 2(1b).2(2a)
• Formula: C19 H18 N2 O3
• Calculated formula: C19 H18 N2 O3
• SMILES: Oc1cc(O)cc(OC)c1.n1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Supramolecular Control of Reactivity in the Solid State Using Linear Molecular Templates
• Authors of publication: Leonard R. MacGillivray; Jennifer L. Reid; John A. Ripmeester
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 7817 - 7818
• a: 9.5735 ± 0.0006 Å
• b: 11.3886 ± 0.0007 Å
• c: 15.0387 ± 0.0009 Å
• α: 90°
• β: 94.317 ± 0.001°
• γ: 90°
• Cell volume: 1635 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for all reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.0824
• Goodness-of-fit parameter for all reflections: 1.084
• Goodness-of-fit parameter for significantly intense reflections: 1.125
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No