Information card for entry 4319435

Structure parameters

• Formula: C10 H21 Mo N3 O5
• Calculated formula: C10 H21 Mo N3 O5
• SMILES: [Mo]12(=O)(=O)(=O)[N]3(CC[NH]1CC[NH]2CC3)CCC=C.O.O
• Title of publication: N-Monofunctionalized 1,4,7-Triazacyclononane Macrocycles as Building Blocks in Inorganic Crystal Engineering
• Authors of publication: Patrick C. McGowan; Thomas J. Podesta; Mark Thornton-Pett
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1445 - 1453
• a: 7.5207 ± 0.0002 Å
• b: 11.2913 ± 0.0002 Å
• c: 17.2166 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462.01 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No