Information card for entry 4081975

Structure parameters

• Formula: C70 H70 N4 P2 Ru2
• Calculated formula: C70 H70 N4 P2 Ru2
• SMILES: [Ru]123456([P](CCc7c8ccc[n]9[Ru]%10%11%12%13([P](CCc%14c%15cccn1c%15c1[n]2cccc%141)(c1ccccc1)c1ccccc1)([n]1c(c89)c7ccc1)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)(c1ccccc1)c1ccccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: RuCp* Complexes of Ambidentate 4,5-Diazafluorene Derivatives: From Linkage Isomers to Coordination-Driven Self-Assembly
• Authors of publication: Annibale, Vincent T.; Batcup, Rhys; Bai, Tao; Hughes, Sarah J.; Song, Datong
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 21
• Pages of publication: 6511
• a: 16.39 ± 0.0009 Å
• b: 19.8377 ± 0.001 Å
• c: 18.4074 ± 0.0008 Å
• α: 90°
• β: 101.495 ± 0.003°
• γ: 90°
• Cell volume: 5864.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0917
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No