Information card for entry 4001036

Structure parameters

• Common name: 09017
• Formula: C36 H40 B Cu F4 N4
• Calculated formula: C36 H40 B Cu F4 N4
• SMILES: [F-][B](F)(F)F.CC(c1ccc2c3[n]1[Cu]1([n]4c3c(cc2)ccc4C(C)C)[n]2c(ccc3c2c2[n]1c(ccc2cc3)C(C)C)C(C)C)C
• 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: 14.586 ± 0.0017 Å
• b: 17.2051 ± 0.0019 Å
• c: 14.3183 ± 0.0016 Å
• α: 90°
• β: 103.637 ± 0.002°
• γ: 90°
• Cell volume: 3491.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1126
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No