Information card for entry 7150636

Structure parameters

• Formula: C43 H57 N5 O3
• Calculated formula: C43 H57 N5 O3
• SMILES: C(=O)(C)[O-].C(CCC)[N+](CCCC)(CCCC)CCCC.c1cccc2c1[nH]c1c2cccc1NC(=O)Nc1c2c(ccc1)c1c(cccc1)[nH]2
• Title of publication: Fluorescent carbazolylurea anion receptors
• Authors of publication: Hiscock, Jennifer R.; Caltagirone, Claudia; Light, Mark E.; Hursthouse, Michael B.; Gale, Philip A.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 1781 - 1783
• a: 11.0933 ± 0.0002 Å
• b: 26.7833 ± 0.0006 Å
• c: 13.2013 ± 0.0003 Å
• α: 90°
• β: 98.056 ± 0.001°
• γ: 90°
• Cell volume: 3883.6 ± 0.14 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No