Information card for entry 4109670

Structure parameters

• Formula: C24 H38 B2 Cl2 Cr N2
• Calculated formula: C24 H38 B2 Cl2 Cr N2
• SMILES: [Cr]123456789%10([c]%11([cH]6[cH]5[cH]4[cH]3[cH]2[cH]1%11)B(Cl)N(C(C)C)C(C)C)[c]1(B(Cl)N(C(C)C)C(C)C)[cH]7[cH]8[cH]9[cH]%101
• Title of publication: Ansa [1]Trochrocenophanes and Their Related Unstrained 1,1'-Disubstituted Counterparts: Synthesis and Electronic Structure
• Authors of publication: Holger Braunschweig; Thomas Kupfer; Matthias Lutz; Krzysztof Radacki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8893 - 8906
• a: 10.8739 ± 0.0002 Å
• b: 14.2066 ± 0.0003 Å
• c: 16.5281 ± 0.0004 Å
• α: 90°
• β: 99.753 ± 0.001°
• γ: 90°
• Cell volume: 2516.38 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No