Information card for entry 4112082

Structure parameters

• Formula: C68 H52 Mo2 O10
• Calculated formula: C68 H52 Mo2 O10
• Title of publication: Observation of 1MLCT and 3MLCT Excited States in Quadruply Bonded Mo2 and W2 Complexes
• Authors of publication: Matthew J. Byrnes; Malcolm H. Chisholm; Judith A. Gallucci; Yao Liu; Ramkrishna Ramnauth; Claudia Turro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 17343 - 17352
• a: 22.784 ± 0.002 Å
• b: 22.806 ± 0.002 Å
• c: 10.395 ± 0.001 Å
• α: 90°
• β: 95.199 ± 0.004°
• γ: 90°
• Cell volume: 5379.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for all reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No