Information card for entry 7115062

Structure parameters

• Formula: C72 H58 Br2 N2 P2 Ru
• Calculated formula: C72 H58 Br2 N2 P2 Ru
• SMILES: [Ru]12(Br)(Br)([P](c3ccccc3)(c3ccccc3)c3ccc4ccccc4c3c3c4ccccc4ccc3[P]1(c1ccccc1)c1ccccc1)[n]1ccccc1c1[n]2cccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: A remarkable temperature-dependent, accidental degeneracy of 31P NMR chemical shifts in Ru(ii) diphosphine/diimine complexes
• Authors of publication: Cyr, Paul W.; Patrick, Brian O.; James, Brian R.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 17
• Pages of publication: 1570
• a: 13.3564 ± 0.0007 Å
• b: 14.2879 ± 0.0007 Å
• c: 15.4367 ± 0.0009 Å
• α: 90°
• β: 98.448 ± 0.004°
• γ: 90°
• Cell volume: 2913.9 ± 0.3 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections: 0.81
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No