Information card for entry 4336817

Structure parameters

• Formula: C46 H50 N6 O5
• Calculated formula: C46 H50 N6 O5
• SMILES: O1c2cc(ccc2[C@@]2(N(N)C(=O)c3c2cccc3)c2cc3[C@@]4(N(N)C(=O)c5ccccc45)c4ccc(N(CC)CC)cc4Oc3cc12)N(CC)CC.O(CC)CC
• 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: 8.941 ± 0.0008 Å
• b: 14.711 ± 0.0013 Å
• c: 17.4371 ± 0.0016 Å
• α: 73.616 ± 0.001°
• β: 89.426 ± 0.001°
• γ: 78.606 ± 0.001°
• Cell volume: 2154.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1385
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No