Information card for entry 4088491

Structure parameters

• Formula: C54 H76 Cl2 Mo2 N4 O2
• Calculated formula: C54 H76 Cl2 Mo2 N4 O2
• SMILES: c1(c(C(C)C)cccc1C(C)C)[N]1=CN(c2c(C(C)C)cccc2C(C)C)[Mo]2345(=[C](C)=[Mo]14(N(C=[N]2c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)(Cl)[Cl]5)OC(C)=[O]3
• Title of publication: Reductive Cleavage of Acyl Halides to Carboxylato Alkylidyne Complexes from Their Reactions with the Quintuply Bonded Dimolybdenum Amidinate
• Authors of publication: Harisomayajula, N. V. Satyachand; Chen, Han-Gung; Kuo, Ting-Shen; Tsai, Yi-Chou
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 1534
• a: 10.6576 ± 0.0016 Å
• b: 13.8872 ± 0.0013 Å
• c: 19.53 ± 0.003 Å
• α: 84.958 ± 0.004°
• β: 75.534 ± 0.006°
• γ: 73.552 ± 0.005°
• Cell volume: 2683.9 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1355
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No