Information card for entry 4337646

Structure parameters

• Common name: 5a.CH2Cl2
• Formula: C29 H32 Cl2 N2 O6
• Calculated formula: C29 H32 Cl2 N2 O6
• SMILES: ClCCl.OC1c2c3c(OCCOCCOCCOCCOc4cccc1c4/C3=N/Nc1ccccc1)ccc2
• Title of publication: Selective Fluorescence Sensing of Copper(II) and Water via Competing Imine Hydrolysis and Alcohol Oxidation Pathways Sensitive to Water Content in Aqueous Acetonitrile Mixtures.
• Authors of publication: Mariappan, Kadarkaraisamy; Alaparthi, Madhubabu; Caple, Gerald; Balasubramanian, Vinothini; Hoffman, Mariah M.; Hudspeth, Mikaela; Sykes, Andrew G.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 2953 - 2962
• a: 7.5495 ± 0.0019 Å
• b: 11.068 ± 0.003 Å
• c: 17.357 ± 0.006 Å
• α: 105.748 ± 0.004°
• β: 100.04 ± 0.004°
• γ: 96.371 ± 0.003°
• Cell volume: 1355.2 ± 0.7 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: 0.1054
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No