Information card for entry 7008974

Structure parameters

• Formula: C28 H43 Cu F18 N6 O6 P3
• Calculated formula: C28 H31 Cu F18 N6 O6 P3
• SMILES: [Cu]12([OH2])([OH2])[n]3ccccc3c3[n]1c(cc(c3)c1ccc(cc1)C[NH+]1CCNCCNCC1)c1[n]2cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O.O.O.O
• Title of publication: Synthesis of the terpyridyl pendant-arm azamacrocycle 4'-( p-1,4,7-triazacyclonon-1-ylmethylphenyl)-2,2'∶6',2″-terpyridine (L) and complexes of L with copper(II) and nickel(II). Crystal structure of [Cu(HL)(H2O)2][PF6]3
• Authors of publication: Turonek, Mary L.; Moore, Peter; Errington, William
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 441
• a: 8.654 ± 0.002 Å
• b: 11.277 ± 0.002 Å
• c: 21.593 ± 0.004 Å
• α: 74.93 ± 0.03°
• β: 79.94 ± 0.03°
• γ: 86.42 ± 0.03°
• Cell volume: 2003.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1749
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.545
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No