Information card for entry 7711574

Structure parameters

• Common name: borataphenanthrene Mo(CO)3 complex
• Formula: C46 H48 B Cl2 K Mo O9 Si
• Calculated formula: C46 H48 B Cl2 K Mo O9 Si
• SMILES: [K]12345([O]#C[Mo]6789%10([B]%11(C%10([Si](C)(C)C)[c]8%10cccc[c]7%10[c]79cccc[c]67%11)c6ccccc6)(C#[O])C#[O])[O]6c7ccccc7[O]1CC[O]2CC[O]3c1ccccc1[O]4CC[O]5CC6.ClCCl
• Title of publication: Assessing the Donor Ability of Boratabenzene and 9-Borataphenanthrene Anions through Metal Complexes with Carbonyl Ligands
• Authors of publication: Rojales, Katherine; Masilamani, Tamizmani; Bartholome, Tyler A.; Martin, Caleb Daniel
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.3574 ± 0.0003 Å
• b: 32.393 ± 0.0007 Å
• c: 9.8045 ± 0.0002 Å
• α: 90°
• β: 102.31 ± 0.0008°
• γ: 90°
• Cell volume: 4455.04 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0194
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No