Information card for entry 4083832

Structure parameters

• Formula: C10 H8 B Cr N O3
• Calculated formula: C10 H8 B Cr N O3
• SMILES: [B]123[CH]4[Cr]5672([N]1(CC=C3)[CH]7=[CH]6[CH]=45)(C#[O])(C#[O])C#[O]
• Title of publication: Haptotropic Migration from the Six- to the Five-Membered Ring of (3a,7a-Azaborindenyl)tricarbonylchromium Anion
• Authors of publication: Pan, Jun; Wang, Jia; Banaszak Holl, Mark M.; Kampf, Jeff W.; Ashe, Arthur J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 14
• Pages of publication: 3463
• a: 12.4644 ± 0.0014 Å
• b: 7.3878 ± 0.0008 Å
• c: 12.7022 ± 0.0014 Å
• α: 90°
• β: 115.484 ± 0.002°
• γ: 90°
• Cell volume: 1055.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0254
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No