Information card for entry 7114972

Structure parameters

• Formula: C48 H36 N4 O4
• Calculated formula: C48 H36 N4 O8
• SMILES: n1ccc(cc1)C1C(c2ccncc2)C(c2ccncc2)C1c1ccncc1.OC(=O)c1c2c(cccc2ccc1)C(=O)O.c1(c2c(cccc2ccc1)C(=O)O)C(=O)O
• Title of publication: Exploiting modularity in template-controlled synthesis: a new linear template to direct reactivity within discrete hydrogen-bonded molecular assemblies in the solid state
• Authors of publication: Papaefstathiou, Giannis S.; Kipp, Alex J.; MacGillivray, Leonard R.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 23
• Pages of publication: 2462
• a: 8.377 ± 0.002 Å
• b: 11.294 ± 0.002 Å
• c: 11.685 ± 0.002 Å
• α: 99.45 ± 0.03°
• β: 105.12 ± 0.03°
• γ: 109.73 ± 0.03°
• Cell volume: 965.1 ± 0.5 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: 0.0574
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.1296
• Weighted residual factors for significantly intense reflections: 0.1224
• Goodness-of-fit parameter for all reflections: 1.025
• Goodness-of-fit parameter for significantly intense reflections: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No