Information card for entry 4001034

Structure parameters

• Common name: 08232
• Formula: C84 H52 B Cu F24 N4
• Calculated formula: C84 H52 B Cu F24 N4
• SMILES: FC(c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(F)F.Cc1cc(c2ccccc2)c2c3[n]1[Cu]1([n]4c3c(cc2)c(cc4C)c2ccccc2)[n]2c(C)cc(c3c2c2[n]1c(C)cc(c2cc3)c1ccccc1)c1ccccc1
• Title of publication: Void Space Containing Crystalline Cu(I) Phenanthroline Complexes As Molecular Oxygen Sensors
• Authors of publication: Smith, Conor S.; Mann, Kent R.
• Journal of publication: Chemistry of Materials
• Year of publication: 2009
• Journal volume: 21
• Journal issue: 21
• Pages of publication: 5042
• a: 16.171 ± 0.001 Å
• b: 16.194 ± 0.001 Å
• c: 16.754 ± 0.001 Å
• α: 113.524 ± 0.001°
• β: 90.951 ± 0.002°
• γ: 107.56 ± 0.001°
• Cell volume: 3787.9 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1116
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No