Information card for entry 4088500

Structure parameters

• Formula: C69 H92 Cl2 Mo2 N4 O3
• Calculated formula: C65 H82 Cl2 Mo2 N4 O2
• SMILES: c1(c(C(C)C)cccc1C(C)C)[N]1=CN(c2c(C(C)C)cccc2C(C)C)[Mo]234(=[C](c5ccccc5C)=[Mo]514(OC(c1ccccc1)=[O]5)(N(C=[N]2c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)[Cl]3)Cl
• 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: 59.79 ± 0.04 Å
• b: 11.819 ± 0.008 Å
• c: 45.08 ± 0.03 Å
• α: 90°
• β: 121.509 ± 0.006°
• γ: 90°
• Cell volume: 27159 ± 3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2582
• Residual factor for significantly intense reflections: 0.084
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.2244
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No