Information card for entry 4081981

Structure parameters

• Formula: C39 H42 N2 Ru
• Calculated formula: C39 H42 N2 Ru
• SMILES: [Ru]123456789([c]%10([c]1([cH]2[c]3([cH]4[c]5%10C)C)C)c1nc2c(cc1)[CH-]c1c2nc(cc1)c1c(cc(cc1C)C)C)[c]1([c]9([c]8([c]7([c]61C)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: 9.8592 ± 0.0007 Å
• b: 16.5819 ± 0.0013 Å
• c: 19.8372 ± 0.0016 Å
• α: 90°
• β: 102.778 ± 0.003°
• γ: 90°
• Cell volume: 3162.8 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No