Information card for entry 4039031

Structure parameters

• Common name: sp_s_1
• Chemical name: sp_s_1
• Formula: C21 H18 Mo N2 O5
• Calculated formula: C21 H18 Mo N2 O5
• Title of publication: Synthesis, Theoretical Study and Catalytic Application of Oxidometal (Mo or V) Complexes: Unexpected Coordination Due to Ligand Rearrangement through Metal-Mediated C-C Bond Formation
• Authors of publication: Sagarika Pasayat; Michael Böhme; Sarita Dhaka; Subhashree P. Dash; Sudarshana Majumder; Mannar R. Maurya; Winfried Plass; Werner Kaminsky; Rupam Dinda
• Journal of publication: European Journal of Inorganic Chemistry
• Year of publication: 2016
• Journal volume: 2016
• Journal issue: 10
• Pages of publication: 1604 - 1618
• a: 9.1187 ± 0.0019 Å
• b: 9.6426 ± 0.0019 Å
• c: 11.841 ± 0.002 Å
• α: 73.432 ± 0.008°
• β: 84.46 ± 0.009°
• γ: 66.82 ± 0.009°
• Cell volume: 917.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No