Information card for entry 4131224

Structure parameters

• Common name: LCuOH
• Formula: C47 H76 Cu N4 O4
• Calculated formula: C47 H76 Cu N4 O4
• Title of publication: Determination of the Cu(III)-OH Bond Distance by Resonance Raman Spectroscopy Using a Normalized Version of Badger's Rule.
• Authors of publication: Spaeth, Andrew D.; Gagnon, Nicole L.; Dhar, Debanjan; Yee, Gereon M.; Tolman, William B.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 12
• Pages of publication: 4477 - 4485
• a: 11.429 ± 0.002 Å
• b: 25.345 ± 0.005 Å
• c: 18.453 ± 0.003 Å
• α: 90°
• β: 93.369 ± 0.002°
• γ: 90°
• Cell volume: 5336 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1024
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No