Information card for entry 1517425

Structure parameters

• Formula: C41 H45 Br F12 N12 O P2 Ru
• Calculated formula: C41 H45 Br F12 N12 O P2 Ru
• SMILES: Brc1ccc(c2nc3[n]4[Ru]56([n]7c3cccc7)([n]3c(c4n2)cccc3)[n]2c(N3CCCN4CCC[N]5=C34)cccc2N2CCCN3CCC[N]6=C23)cc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• Title of publication: Near infra-red emitting Ru(ii) complexes of tridentate ligands: electrochemical and photophysical consequences of a strong donor ligand with large bite angles
• Authors of publication: Pal, Amlan K.; Serroni, Scolastica; Zaccheroni, Nelsi; Campagna, Sebastiano; Hanan, Garry S.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 12
• Pages of publication: 4800
• a: 8.5505 ± 0.0003 Å
• b: 44.204 ± 0.0014 Å
• c: 12.3222 ± 0.0004 Å
• α: 90°
• β: 96.705 ± 0.002°
• γ: 90°
• Cell volume: 4625.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No