Information card for entry 7015055

Structure parameters

• Formula: C20 H22 Mo N2 O
• Calculated formula: C20 H22 Mo N2 O
• SMILES: [Mo]1234567(C#[O])([CH2]=[C]1(C2)C)[c]1([cH]3[cH]4[c]25cccc[c]612)CCN1C=7N(C=C1)C
• 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: 8.7708 ± 0.0011 Å
• b: 16.5056 ± 0.0017 Å
• c: 12.1411 ± 0.0013 Å
• α: 90°
• β: 91.388 ± 0.01°
• γ: 90°
• Cell volume: 1757.1 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• 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: 0.0334
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No