Information card for entry 4119114

Structure parameters

• Common name: TEMPOH
• Chemical name: TEMPOH
• Formula: C9 H19.66667 N O1.33333
• Calculated formula: C9 H19.6667 N O1.33333
• SMILES: N1(O)C(CCCC1(C)C)(C)C.O
• Title of publication: Large Ground-State Entropy Changes for Hydrogen Atom Transfer Reactions of Iron Complexes
• Authors of publication: Mader, Elizabeth A.; Davidson, Ernest R.; Mayer, James M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Journal issue: 16
• Pages of publication: 5153 - 5166
• a: 8.138 ± 0.0004 Å
• b: 12.384 ± 0.0008 Å
• c: 16.028 ± 0.001 Å
• α: 75.343 ± 0.002°
• β: 78.788 ± 0.002°
• γ: 78.105 ± 0.003°
• Cell volume: 1511.82 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1321
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4109327
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No