Information card for entry 7128009

Structure parameters

• Formula: C60 H108 Bi3 K3 Mo2 N6 O24
• Calculated formula: C60 H108 Bi3 K3 Mo2 N6 O24
• SMILES: [Bi]12[Bi]34[Bi]([Mo]13(C#[O])(C#[O])C#[O])[Mo]24(C#[O])(C#[O])C#[O].[K]1234567[O]8CC[N]95CC[O]3CC[O]1CC[N]7(CC[O]6CC[O]2CC9)CC[O]4CC8.[K]1234567[O]8CC[O]4CC[N]46CC[O]2CC[O]1CC[N]7(CC[O]3CC[O]5CC4)CC8.[K]1234567[O]8CC[N]96CC[O]4CC[O]5CC[N]7(CC[O]1CC8)CC[O]3CC[O]2CC9
• Title of publication: [Bi₆Mo₃(CO)₉]^4-: a multiple local σ-aromatic cluster containing a distorted Bi₆ triangular prism.
• Authors of publication: Qiao, Lei; Chen, Dandan; Zhu, Jun; Muñoz-Castro, Alvaro; Sun, Zhong-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 30
• Pages of publication: 3656 - 3659
• a: 20.4639 ± 0.0001 Å
• b: 14.4411 ± 0.0001 Å
• c: 27.5222 ± 0.0002 Å
• α: 90°
• β: 105.184 ± 0.001°
• γ: 90°
• Cell volume: 7849.45 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No