Information card for entry 1557223

Structure parameters

• Formula: C55.6 H49 Br2 Cl2 Cu F6 N2 O1.9 P3
• Calculated formula: C52 H40 Br2 Cl2 Cu F6 N2 O P3
• SMILES: Brc1c2c3[n]([Cu]4([P](c5ccccc5)(c5c6Oc7c([P]4(c4ccccc4)c4ccccc4)cccc7C(c6ccc5)(C)C)c4ccccc4)[n]4c3c(c(Br)cc4)cc2)cc1.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Heteroleptic [Cu(P^P)(N^N)][PF6] Compounds with Isomeric Dibromo-1,10-Phenanthroline Ligands
• Authors of publication: Nohara, Isaak; Keller, Aramis; Tarassenko, Nikolai; Prescimone, Alessandro; Constable, Edwin C.; Housecroft, Catherine E.
• Journal of publication: Inorganics
• Year of publication: 2020
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 4
• a: 10.93 ± 0.0004 Å
• b: 14.2927 ± 0.0006 Å
• c: 19.2894 ± 0.0008 Å
• α: 70.366 ± 0.003°
• β: 86.491 ± 0.003°
• γ: 73.206 ± 0.003°
• Cell volume: 2715 ± 0.2 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0858
• Weighted residual factors for significantly intense reflections: 0.2317
• Weighted residual factors for all reflections included in the refinement: 0.2384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.34143 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No