Information card for entry 7037868

Structure parameters

• Formula: C77 H71 B O2 P4 W
• Calculated formula: C77 H71 B O2 P4 W
• Title of publication: EPR detection and characterisation of a paramagnetic Mo(iii) dihydride intermediate involved in electrocatalytic hydrogen evolution.
• Authors of publication: Prior, Christopher; Webster, Lee R.; Ibrahim, Saad K.; Wright, Joseph A.; Alghamdi, Ali F.; Oganesyan, Vasily S.; Pickett, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 6
• Pages of publication: 2399 - 2403
• a: 17.4968 ± 0.0006 Å
• b: 20.7324 ± 0.0008 Å
• c: 17.567 ± 0.0007 Å
• α: 90°
• β: 93.337 ± 0.002°
• γ: 90°
• Cell volume: 6361.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1746
• Residual factor for significantly intense reflections: 0.0979
• Weighted residual factors for significantly intense reflections: 0.1743
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No