Information card for entry 4336816

Structure parameters

• Formula: C43 H38 Cl2 N2 O6
• Calculated formula: C43 H38 Cl2 N2 O6
• SMILES: ClCCl.O1c2cc(N(CC)CC)ccc2[C@@]2(OC(=O)c3c2cccc3)c2cc3[C@@]4(OC(=O)c5c4cccc5)c4ccc(N(CC)CC)cc4Oc3cc12
• Title of publication: Selective Hg2+ Sensing Behaviors of Rhodamine Derivatives with Extended Conjugation Based on Two Successive Ring-Opening Processes
• Authors of publication: Chunyan Wang; Keith Man-Chung Wong
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 13432 - 13441
• a: 16.048 ± 0.003 Å
• b: 16.026 ± 0.003 Å
• c: 17.851 ± 0.003 Å
• α: 90°
• β: 123.639 ± 0.003°
• γ: 90°
• Cell volume: 3822.2 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1646
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2881
• Weighted residual factors for all reflections included in the refinement: 0.3338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No