Information card for entry 7020200

Structure parameters

• Formula: C40 H96 N12 O14 W4
• Calculated formula: C40 H96 N12 O14 W4
• SMILES: C1(C[N](C)(C)[W]23(O1)(=O)O[W]14([N](CC(CN(C)C)(CN(C)C)O1)(C)C)(=O)O[W]1([N](CC(CN(C)C)(CN(C)C)O1)(C)C)(=O)(O[W]1(O2)([N](CC(CN(C)C)(CN(C)C)O1)(C)C)(=O)O4)O3)(CN(C)C)CN(C)C
• Title of publication: The synthesis of W-O-W μ-oxo clusters by hydrolysis of tungsten aminoalkoxides and their structural characterisation.
• Authors of publication: Choujaa, Hamid; Johnson, Andrew L.; Kociok-Köhn, Gabriele; Molloy, Kieran C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 37
• Pages of publication: 11393 - 11401
• a: 24.9274 ± 0.0002 Å
• b: 24.9274 ± 0.0002 Å
• c: 9.6837 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6017.21 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No