Information card for entry 1517426

Structure parameters

• Formula: C58 H98 F12 N12 O9 P2 Ru
• Calculated formula: C42 H48 F12 N12 P2 Ru
• SMILES: [Ru]1234([n]5c(cccc5)c5[n]1c(nc(n5)c1ccc(cc1)C(C)(C)C)c1[n]2cccc1)[N]1CCCN2CCCN(c5[n]3c(N3CCCN6CCC[N]4=C36)ccc5)C=12.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• 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: 9.6046 ± 0.0004 Å
• b: 32.8531 ± 0.0014 Å
• c: 17.3497 ± 0.0008 Å
• α: 90°
• β: 94.903 ± 0.002°
• γ: 90°
• Cell volume: 5454.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No