Information card for entry 2204375

Structure parameters

• Chemical name: Tris(tetraethylammonium) tris(μ-4-pyridinemethanolato)bis[tricarbonyltungsten(0)] acetonitrile trisolvate
• Formula: C54 H87 N9 O9 W2
• Calculated formula: C54 H87 N9 O9 W2
• SMILES: C(#[O])[W]12(C#[O])(C#[O])[O](Cc3ccncc3)[W](C#[O])(C#[O])(C#[O])([O]1Cc1ccncc1)[O]2Cc1ccncc1.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Tris(tetraethylammonium) tris(μ-4-pyridinemethanolato)bis[tricarbonyltungsten(0)] acetonitrile trisolvate
• Authors of publication: Klausmeyer, Kevin K.; Adrian, Rafael A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m1414 - m1416
• a: 12.6005 ± 0.0002 Å
• b: 14.097 ± 0.0002 Å
• c: 18.3091 ± 0.0003 Å
• α: 83.206 ± 0.001°
• β: 75.675 ± 0.001°
• γ: 70.433 ± 0.001°
• Cell volume: 2966.9 ± 0.08 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.0422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes