Information card for entry 7015868

Structure parameters

• Formula: C28 H30 N4 O2 S
• Calculated formula: C28 H30 N4 O2 S
• SMILES: n1ccccc1CCN=C1C(=Cc2c(O1)cc(N(CC)CC)cc2)c1sc2ccccc2n1.OC
• Title of publication: Selective colorimetric and fluorometric sensing of Cu(ii) by iminocoumarin derivative in aqueous buffer.
• Authors of publication: Ahamed, B. Nisar; Ghosh, Pradyut
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 24
• Pages of publication: 6411 - 6419
• a: 8.54 ± 0.002 Å
• b: 12.871 ± 0.003 Å
• c: 23.664 ± 0.006 Å
• α: 90°
• β: 106.426 ± 0.009°
• γ: 90°
• Cell volume: 2494.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1017
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2087
• Weighted residual factors for all reflections included in the refinement: 0.2355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No