Information card for entry 7027451

Structure parameters

• Formula: C27 H40 Cl2 Cu N6 O8
• Calculated formula: C27 H40 Cl2 Cu N6 O8
• Title of publication: Metal-centred versus ligand-centred luminescence quenching of a macrocyclic copper(II) complex †
• Authors of publication: Bernhardt, Paul V.; Flanagan, Bernadine M.; Riley, Mark J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 20
• Pages of publication: 3579
• a: 8.529 ± 0.001 Å
• b: 9.123 ± 0.001 Å
• c: 21.298 ± 0.003 Å
• α: 87.46 ± 0.01°
• β: 86.75 ± 0.01°
• γ: 66.53 ± 0.01°
• Cell volume: 1517.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections: 0.1807
• Weighted residual factors for significantly intense reflections: 0.1426
• Goodness-of-fit parameter for all reflections: 1.022
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No