Information card for entry 4081982

Structure parameters

• Formula: C45 H48 N2 Ru
• Calculated formula: C45 H48 N2 Ru
• SMILES: [Ru]12345678([c]9%10ccc(n[c]19[c]12nc(cc[c]31[cH]4%10)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.c1ccccc1
• 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: 13.4181 ± 0.0004 Å
• b: 12.5099 ± 0.0004 Å
• c: 22.7391 ± 0.0008 Å
• α: 90°
• β: 102.658 ± 0.001°
• γ: 90°
• Cell volume: 3724.2 ± 0.2 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: 0.0585
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No