Information card for entry 7055546

Structure parameters

• Formula: C72 H63 F6 O3 P3 Ru
• Calculated formula: C72 H63 F6 O3 P3 Ru
• SMILES: C(=C=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc12)=[Ru]1234([cH]5[cH]1[cH]2[cH]3[cH]45)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O=C(C)C.O(CC)CC
• Title of publication: Carbon-rich cyclopentadienyl ruthenium allenylidene complexes
• Authors of publication: Spörler, Susanne; Strinitz, Frank; Rodehutskors, Philipp; Müller, Lisa; Waterloo, Andreas R.; Dürr, Maximilian; Hübner, Eike; Ivanović-Burmazović, Ivana; Tykwinski, Rik R.; Burzlaff, Nicolai
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 6127
• a: 10.0465 ± 0.0008 Å
• b: 15.395 ± 0.0012 Å
• c: 20.6856 ± 0.0018 Å
• α: 73.3 ± 0.006°
• β: 84.013 ± 0.006°
• γ: 75.746 ± 0.007°
• Cell volume: 2968.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.2016
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No