Information card for entry 4115009

Structure parameters

• Formula: C28 H48 Cl Mo2 N12
• Calculated formula: C28 H48 Cl Mo2 N12
• SMILES: C1N2[Mo]345[Mo]([N]6CCCN(CC1)C2=6)(N1CCCN2CCC[N]3=C12)(N1CCCN2CCC[N]4=C12)N1CCCN2CCC[N]5=C12.[Cl-]
• Title of publication: The Extraordinary Ability of Guanidinate Derivatives to Stabilize Higher Oxidation Numbers in Dimetal Units by Modification of Redox Potentials: Structures of Mo25+ and Mo26+ Compounds
• Authors of publication: F. Albert Cotton; Lee M. Daniels; Carlos A. Murillo; Daren J. Timmons; Chad C. Wilkinson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9249 - 9256
• a: 13.561 ± 0.011 Å
• b: 13.561 ± 0.011 Å
• c: 8.533 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1569.2 ± 1.8 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for all reflections: 0.1128
• Weighted residual factors for significantly intense reflections: 0.1032
• Goodness-of-fit parameter for all reflections: 1.213
• Goodness-of-fit parameter for significantly intense reflections: 1.221
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No