Information card for entry 1504625

Structure parameters

• Formula: C40.5 H46 Cl3 N3 O5.5
• Calculated formula: C39 H43 N3 O5
• SMILES: N1(CCOCc2c3ccccc3cc(NC(=O)c3cc(cc(c3)C(=O)Nc3cc4ccccc4c(c3)COCC1)C(C)(C)C)c2)C.O
• Title of publication: Fluorescent chemosensor for chloroalkanes.
• Authors of publication: Lee, Jung-Jae; Noll, Bruce C.; Smith, Bradley D.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 9
• Pages of publication: 1735 - 1738
• a: 9.5017 ± 0.0003 Å
• b: 11.5112 ± 0.0004 Å
• c: 18.5478 ± 0.0007 Å
• α: 80.412 ± 0.002°
• β: 76.294 ± 0.002°
• γ: 75.004 ± 0.002°
• Cell volume: 1891.78 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1723
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No