Information card for entry 1519148

Structure parameters

• Formula: C29 H46 B Mo N7 O3
• Calculated formula: C29 H46 B Mo N7 O3
• SMILES: [Mo]12([n]3n([BH](n4[n]1c(c(c4C)CCCC)C)n1[n]2c(c(c1C)CCCC)C)c(c(c3C)CCCC)C)(N=O)(C#[O])C#[O]
• Title of publication: C29H46BMoN7O3
• Authors of publication: McCleverty, Jon A.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1994
• Pages of publication: 1193
• a: 20.314 ± 0.007 Å
• b: 17.215 ± 0.007 Å
• c: 20.601 ± 0.007 Å
• α: 90°
• β: 116.05 ± 0.03°
• γ: 90°
• Cell volume: 6472 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.1204
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No