Information card for entry 7020020

Structure parameters

• Formula: C49 H38 O4 P2 Ru
• Calculated formula: C49 H38 O4 P2 Ru
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2c3c(ccc2)C(c2cccc4c2[O]3[Ru]21(C(=O)C=C(c1ccccc1)O2)(C#[O])[P]4(c1ccccc1)c1ccccc1)(C)C
• Title of publication: Hydrogenolysis of β-O-4 lignin model dimers by a ruthenium-xantphos catalyst.
• Authors of publication: Wu, Adam; Patrick, Brian O.; Chung, Enoch; James, Brian R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 36
• Pages of publication: 11093 - 11106
• a: 17.647 ± 0.004 Å
• b: 38.343 ± 0.008 Å
• c: 11.412 ± 0.002 Å
• α: 90°
• β: 91.182 ± 0.004°
• γ: 90°
• Cell volume: 7720 ± 3 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.1242
• Residual factor for significantly intense reflections: 0.1021
• Weighted residual factors for significantly intense reflections: 0.231
• Weighted residual factors for all reflections included in the refinement: 0.2425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.264
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No