Information card for entry 1552332

Structure parameters

• Chemical name: Bis[(4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)caesium] pentacarbonylmolybdate
• Formula: C41 H72 Cs2 Mo N4 O17
• Calculated formula: C41 H72 Cs2 Mo N4 O17
• SMILES: [Cs]1234567[O]8CC[O]3CC[N]36CC[O]4CC[O]1CC[N]7(CC[O]5CC[O]2CC3)CC8.[Cs]1234567[O]8CC[N]96CC[O]2CC[O]3CC[N]7(CC[O]5CC8)CC[O]1CC[O]4CC9.[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and crystal structure of [Cs([2.2.2]crypt)]~2~[Mo(CO)~5~]
• Authors of publication: Kaas, Marina; Korber, Nikolaus
• Journal of publication: IUCrData
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 9
• Pages of publication: x191244
• a: 13.2243 ± 0.0001 Å
• b: 16.1431 ± 0.0002 Å
• c: 24.3966 ± 0.0003 Å
• α: 90°
• β: 90.958 ± 0.001°
• γ: 90°
• Cell volume: 5207.49 ± 0.1 ų
• Cell temperature: 122.99 ± 0.1 K
• Ambient diffraction temperature: 122.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes