Information card for entry 1557225

Structure parameters

• Formula: C50 H39 Br2 Cu F6 N2 O1.5 P3
• Calculated formula: C50 H39 Br2 Cu F6 N2 O1.5 P3
• SMILES: Brc1[n]2[Cu]3([P](c4c(Oc5c([P]3(c3ccccc3)c3ccccc3)cccc5)cccc4)(c3ccccc3)c3ccccc3)[n]3c4c(ccc(c24)cc1)ccc3Br.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• 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: 15.1949 ± 0.001 Å
• b: 18.5322 ± 0.0012 Å
• c: 18.5423 ± 0.0013 Å
• α: 107.867 ± 0.002°
• β: 104.444 ± 0.002°
• γ: 101.088 ± 0.002°
• Cell volume: 4603.2 ± 0.5 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.0971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No