Information card for entry 1508802

Structure parameters

• Formula: C30 H33 N7 O10
• Calculated formula: C30 H33 N7 O10
• SMILES: O=N(=O)c1ccc(cc1)C(=O)Nc1c2OCC(=O)NCCCNC(=O)c3nc(C(=O)NCCCNC(=O)COc1ccc2)ccc3.O
• Title of publication: "Unclosed cryptands": a point of departure for developing potent neutral anion receptors.
• Authors of publication: Dąbrowa, Kajetan; Pawlak, Marcin; Duszewski, Piotr; Jurczak, Janusz
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6298 - 6301
• a: 9.394 ± 0.0001 Å
• b: 15.3467 ± 0.0002 Å
• c: 21.3416 ± 0.0003 Å
• α: 90°
• β: 106.931 ± 0.001°
• γ: 90°
• Cell volume: 2943.39 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0491
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1297
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No