Information card for entry 2231633

Structure parameters

• Chemical name: (η^6^-Isopropyl <i>N</i>-phenylcarbamate)(η^5^-pentamethylcyclopentadienyl)ruthenium(II) tetraphenylborate acetone monosolvate
• Formula: C47 H54 B N O3 Ru
• Calculated formula: C47 H54 B N O3 Ru
• SMILES: [Ru]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[c]1([cH]9[cH]8[cH]7[cH]6[cH]51)NC(=O)OC(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: (η^6^-Isopropyl <i>N</i>-phenylcarbamate)(η^5^-pentamethylcyclopentadienyl)ruthenium(II) tetraphenylborate acetone monosolvate
• Authors of publication: Loughrey, Bradley T.; Williams, Michael L.; Healy, Peter C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1231
• a: 9.8697 ± 0.0002 Å
• b: 28.7953 ± 0.0007 Å
• c: 14.3384 ± 0.0003 Å
• α: 90°
• β: 92.334 ± 0.002°
• γ: 90°
• Cell volume: 4071.61 ± 0.15 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 6
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes