Information card for entry 4319433

Structure parameters

• Formula: C6 H21 Mo N3 O6
• Calculated formula: C6 H21 Mo N3 O6
• SMILES: [Mo]12(=O)(=O)(=O)[NH]3CC[NH]1CC[NH]2CC3.O.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: 7.7224 ± 0.0002 Å
• b: 14.786 ± 0.0003 Å
• c: 10.7979 ± 0.0002 Å
• α: 90°
• β: 91.279 ± 0.0012°
• γ: 90°
• Cell volume: 1232.63 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0601
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No