Information card for entry 4113982

Structure parameters

• Formula: C60 H105 Cl2 N9 Ni2 O5
• Calculated formula: C60 H101 Cl2 N9 Ni2 O5
• Title of publication: Molecular and Electronic Structures of Bis-(o-diiminobenzosemiquinonato)metal(II) Complexes (Ni, Pd, Pt), Their Monocations and -Anions, and of Dimeric Dications Containing Weak Metal-Metal Bonds
• Authors of publication: Diran Herebian; Eberhard Bothe; Frank Neese; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9116 - 9128
• a: 10.4103 ± 0.0009 Å
• b: 10.4924 ± 0.0009 Å
• c: 16.2202 ± 0.0012 Å
• α: 104.21 ± 0.02°
• β: 101.48 ± 0.02°
• γ: 102.03 ± 0.02°
• Cell volume: 1620.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections: 0.1665
• Weighted residual factors for significantly intense reflections: 0.1467
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No