Information card for entry 7235195

Structure parameters

• Chemical name: (3,3'-(3,11,17,18-tetraazatricyclo[11.3.1.15,9] octadeca-1(17),5(18),6,8,13,15-hexaene-3,11-diyl)bis(propan-1-ol))-copper hexafluorophosphate
• Formula: C22 H31 Cu F6 N5 O2 P
• Calculated formula: C22.0005 H31.0025 Cu F6 N5 O2.0005 P
• Title of publication: Intramolecular non-covalent interactions as a strategy towards controlled photoluminescence in copper(i) complexes
• Authors of publication: G. A. Filonenko; R. R. Fayzullin; J. R. Khusnutdinova
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2017
• Journal volume: 5
• Pages of publication: 1638 - 1645
• a: 20.8422 ± 0.0005 Å
• b: 22.3058 ± 0.0005 Å
• c: 11.2544 ± 0.0003 Å
• α: 90°
• β: 94.493 ± 0.003°
• γ: 90°
• Cell volume: 5216.1 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No