Information card for entry 7002951

Structure parameters

• Formula: C76 H58 Cl4 Cu2 N12 O37 S4
• Calculated formula: C75 H55 Cl4 Cu2 N11 O35 S4
• Title of publication: Coumarin-based luminescent ligand that forms helicates with dicationic metal ions
• Authors of publication: Bullock, Sam J.; Felton, Cara E.; Fennessy, Rebecca V.; Harding, Lindsay P.; Andrews, Michael; Pope, Simon J. A.; Rice, Craig R.; Riis-Johannessen, T.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 47
• Pages of publication: 10570 - 10573
• a: 16.5727 ± 0.0008 Å
• b: 26.2699 ± 0.0012 Å
• c: 19.3291 ± 0.0009 Å
• α: 90°
• β: 97.419 ± 0.001°
• γ: 90°
• Cell volume: 8344.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No