Information card for entry 7039902

Structure parameters

• Formula: C44 H45 F12 N11 P2 Ru
• Calculated formula: C44 H45 F12 N11 P2 Ru
• SMILES: [Ru]1234([N]5=C6N(CCC5)CCCN6c5[n]4c(c4c6[n]1cccc6ccc4)ccc5)[N]1CCCN4C=1N(c1[n]2c(c2c5[n]3cccc5ccc2)ccc1)CCC4.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Ruthenium bistridentate complexes with non-symmetrical hexahydro-pyrimidopyrimidine ligands: a structural and theoretical investigation of their optical and electrochemical properties.
• Authors of publication: Laramée-Milette, Baptiste; Hanan, Garry S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 31
• Pages of publication: 12507 - 12517
• a: 22.1907 ± 0.0006 Å
• b: 8.1133 ± 0.0002 Å
• c: 24.9115 ± 0.0006 Å
• α: 90°
• β: 104.456 ± 0.002°
• γ: 90°
• Cell volume: 4343.06 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No