Information card for entry 7235191

Structure parameters

• Chemical name: (Acetonitrile)-(diethyl 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)dipropionate)-copper hexafluorophosphate acetonitrile solvate
• Formula: C28 H38 Cu F6 N6 O4 P
• Calculated formula: C27.996 H37.991 Cu F6 N6 O3.998 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: 10.3221 ± 0.0008 Å
• b: 12.5539 ± 0.0011 Å
• c: 13.3412 ± 0.0009 Å
• α: 96.242 ± 0.006°
• β: 97.713 ± 0.006°
• γ: 111.66 ± 0.008°
• Cell volume: 1568.5 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No