Information card for entry 7015054

Structure parameters

• Formula: C27 H37 B Mo N2 O2
• Calculated formula: C27 H37 B Mo N2 O2
• SMILES: [Mo]123456(C#[O])(C#[O])(C[C]1(=[CH2]2)C)[c]1([cH]3[cH]4[c]25[c]61cccc2)CCn1c(n(cc1)C)=[B](CC)(CC)CC
• Title of publication: Indenyl-functionalised triethylborane adduct of N-heterocyclic carbene: stepwise coordination of indenyl and NHC ligands toward molybdenum fragment.
• Authors of publication: Takaki, Daichi; Okayama, Tetsuya; Shuto, Hiroshi; Matsumoto, Sawako; Yamaguchi, Yoshitaka; Matsumoto, Shinya
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 1445 - 1447
• a: 6.8287 ± 0.0015 Å
• b: 26.711 ± 0.005 Å
• c: 14.68 ± 0.003 Å
• α: 90°
• β: 97.025 ± 0.005°
• γ: 90°
• Cell volume: 2657.6 ± 0.9 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No