Information card for entry 4074643

Structure parameters

• Formula: C17 H18 B Cr N O5
• Calculated formula: C17 H18 B Cr N O5
• SMILES: [Cr]12345([B]6([CH]5=[CH]4[CH]3=[CH]2[NH]16)c1ccccc1)(C#[O])(C#[O])C#[O].CC(=O)OCC
• Title of publication: Switchable Haptotropic Migrations of Tricarbonylchromium Complexes of 1,2-Dihydro-2-phenyl-1,2-azaborine
• Authors of publication: Pan, Jun; Kampf, Jeff W.; Ashe, Arthur J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 197
• a: 7.5897 ± 0.0013 Å
• b: 9.9787 ± 0.0017 Å
• c: 13.252 ± 0.002 Å
• α: 68.342 ± 0.003°
• β: 75.79 ± 0.003°
• γ: 75.134 ± 0.003°
• Cell volume: 888.8 ± 0.3 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No