Information card for entry 4116123

Structure parameters

• Common name: 2(1a).2(2b)
• Formula: C18 H16 N2 O2
• Calculated formula: C18 H16 N2 O2
• SMILES: Oc1cc(O)ccc1.n1c(/C=C/c2ncccc2)cccc1
• 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: 7.4833 ± 0.0007 Å
• b: 10.0186 ± 0.001 Å
• c: 10.5994 ± 0.001 Å
• α: 79.811 ± 0.002°
• β: 73.146 ± 0.002°
• γ: 77.686 ± 0.002°
• Cell volume: 737.38 ± 0.12 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: 0.0794
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections: 0.2004
• Weighted residual factors for significantly intense reflections: 0.1819
• Goodness-of-fit parameter for all reflections: 0.906
• Goodness-of-fit parameter for significantly intense reflections: 0.959
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No