Information card for entry 4066922

Structure parameters

• Formula: C13 H19 Mo N5 O6
• Calculated formula: C13 H19 Mo N5 O6
• SMILES: [Mo]123([NH2]CC[NH2]3)(C#[O])([CH](=[CH2]1)C2)(C#[O])n1nc(c(n1)C(=O)OC)C(=O)OC
• Title of publication: [3+2] Cycloadditions of Molybdenum(II) Azide Complexes with Nitriles and an Alkyne
• Authors of publication: Liu, Fu-Chen; Lin, Yu-Liang; Yang, Pei-Shan; Lee, Gene-Hsian; Peng, Shie-Ming
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4282
• a: 7.9487 ± 0.0002 Å
• b: 11.2699 ± 0.0004 Å
• c: 19.7532 ± 0.0006 Å
• α: 90°
• β: 91.518 ± 0.001°
• γ: 90°
• Cell volume: 1768.89 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No