Information card for entry 7110002

Structure parameters

• Formula: C66 H61 Cl F6 P5 W
• Calculated formula: C66 H61 Cl F6 P5 W
• SMILES: C(c1ccccc1)#[W]12(Cl)([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1.Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Dihydrogen activation by a tungsten-alkylidyne complex: toward photoredox chromophores that deliver renewable reducing equivalents
• Authors of publication: Cesar A. Morales-Verdejo; Michael I. Newsom; Brian W. Cohen; Hunter B. Vibbert; Michael D. Hopkins
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 10566
• a: 11.066 ± 0.003 Å
• b: 12.217 ± 0.003 Å
• c: 22.205 ± 0.006 Å
• α: 78.017 ± 0.004°
• β: 79.887 ± 0.004°
• γ: 80.575 ± 0.004°
• Cell volume: 2865.6 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0426
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No