Information card for entry 7117917

Structure parameters

• Formula: C34 H55 B Cr N7
• Calculated formula: C34 H55 B Cr N7
• SMILES: [Cr]12([n]3n([BH](n4[n]1c(cc4C)C(C)(C)C)n1[n]2c(cc1C)C(C)(C)C)c(cc3C(C)(C)C)C)=NC12CC3CC(C2)CC(C1)C3
• Title of publication: Mechanism-based design of labile precursors for chromium(I) chemistry
• Authors of publication: Eser S. Akturk; Glenn P. A. Yap; Klaus H. Theopold
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15402
• a: 10.976 ± 0.002 Å
• b: 15.479 ± 0.003 Å
• c: 21.013 ± 0.005 Å
• α: 90°
• β: 96.879 ± 0.004°
• γ: 90°
• Cell volume: 3544.4 ± 1.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1138
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No