Information card for entry 7111272

Structure parameters

• Formula: C27 H41 Mo O P3
• Calculated formula: C27 H41 Mo O P3
• SMILES: [Mo]12345([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[c]6([cH]1[cH]2[cH]3[cH]4[cH]56)c1c(O)c(ccc1)c1ccccc1
• Title of publication: A non-classical hydrogen bond in the molybdenum arene complex [η^6^-C~6~H~5~C~6~H~3~(Ph)OH]Mo(PMe~3~)~3~: evidence that hydrogen bonding facilitates oxidative addition of the O–H bond
• Authors of publication: Hascall, Tony; Baik, Mu-Hyun; Bridgewater, Brian M.; Shin, Jun Ho; Churchill, David G.; Friesner, Richard A.; Parkin, Gerard
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2002
• Journal issue: 22
• Pages of publication: 2644 - 2645
• a: 8.3296 ± 0.0007 Å
• b: 20.6245 ± 0.0018 Å
• c: 16.255 ± 0.0014 Å
• α: 90°
• β: 95.106 ± 0.002°
• γ: 90°
• Cell volume: 2781.4 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No