Information card for entry 4116121

Structure parameters

• Common name: 2(1a).3a
• Formula: C36 H32 N4 O4
• Calculated formula: C36 H32 N4 O4
• SMILES: c1(cc(ccc1)O)O.c1cc(C2C(C(c3ccncc3)C2c2ccncc2)c2ccncc2)ccn1.c1(cc(ccc1)O)O
• 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: 11.366 ± 0.0014 Å
• b: 9.7488 ± 0.0013 Å
• c: 14.273 ± 0.002 Å
• α: 90°
• β: 111.668 ± 0.003°
• γ: 90°
• Cell volume: 1469.8 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1274
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections: 0.1585
• Weighted residual factors for significantly intense reflections: 0.1288
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.151
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No