Information card for entry 7015056

Structure parameters

• Formula: C39 H38 Mo2 N4 O4
• Calculated formula: C39 H38 Mo2 N4 O4
• SMILES: [Mo]123456(C#[O])(C#[O])([CH2]=[C]1(C2)C)[c]1([cH]3[cH]4[c]25[c]61cccc2)CCN1C(=[Mo]234([N](=CN2c2ccccc2)c2ccccc2)(C#[O])(C#[O])[CH2]=[CH]3C4)N(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: 7.411 ± 0.002 Å
• b: 38.544 ± 0.008 Å
• c: 13.169 ± 0.003 Å
• α: 90°
• β: 76.26 ± 0.02°
• γ: 90°
• Cell volume: 3654.1 ± 1.5 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 0.87
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No