Information card for entry 7031801

Structure parameters

• Formula: C58 H65 F12 N9 P2 Ru
• Calculated formula: C58 H65 F12 N9 P2 Ru
• SMILES: [Ru]123([n]4cccc5c6n(cnc6c6ccc[n]1c6c45)Cc1ccccc1)([n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]3ccc(c1)C(C)(C)C)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Carbene based photochemical molecular assemblies for solar driven hydrogen generation.
• Authors of publication: Peuntinger, Katrin; Pilz, T. David; Staehle, Robert; Schaub, Markus; Kaufhold, Simon; Petermann, Lydia; Wunderlin, Markus; Görls, Helmar; Heinemann, Frank W.; Li, Jing; Drewello, Thomas; Vos, Johannes G.; Guldi, Dirk M.; Rau, Sven
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 36
• Pages of publication: 13683 - 13695
• a: 38.6452 ± 0.0008 Å
• b: 11.8866 ± 0.0002 Å
• c: 12.7938 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5877 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0735
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No