Information card for entry 7117923

Structure parameters

• Formula: C50 H84 B2 Cr2 N12
• Calculated formula: C50 H84 B2 Cr2 N12
• SMILES: [Cr]12([n]3n([BH](n4[n]1c(cc4C)C(C)(C)C)n1nc(cc1C)C(C)(C)C)c(cc3C(C)(C)C)C)[CH2]1[Cr]3([n]4n([BH](n5[n]3c(cc5C)C(C)(C)C)n3nc(cc3C)C(C)(C)C)c(cc4C(C)(C)C)C)[CH2]21
• 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: 11.792 ± 0.003 Å
• b: 13.394 ± 0.003 Å
• c: 18.815 ± 0.004 Å
• α: 86.554 ± 0.004°
• β: 87.189 ± 0.004°
• γ: 77.25 ± 0.004°
• Cell volume: 2891.2 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No