Information card for entry 7243396

Structure parameters

• Formula: C41 H72 K2 Mo N4 O17
• Calculated formula: C41 H72 K2 Mo N4 O17
• SMILES: [Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O].[K]1234567[O]8CC[O]3CC[N]36CC[O]2CC[O]1CC[N]5(CC8)CC[O]4CC[O]7CC3.[K]1234567[O]8CC[N]96CC[O]5CC[O]4CC[N]7(CC[O]2CC[O]1CC9)CC[O]3CC8
• Title of publication: Electronic structures and properties of dianionic pentacarbonyls [TM(CO)5]2− (TM = Cr, Mo, W)
• Authors of publication: Pei, Gerui; Shu, Cong-Cong; Li, Mengyang; Sun, Zhong-Ming; Yang, Tao
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2021
• a: 10.884 ± 0.0003 Å
• b: 11.6242 ± 0.0003 Å
• c: 12.7269 ± 0.0003 Å
• α: 64.679 ± 0.002°
• β: 68.734 ± 0.002°
• γ: 88.596 ± 0.002°
• Cell volume: 1339.97 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No