Information card for entry 4337789

Structure parameters

• Formula: C42 H40 B N3 Si2
• Calculated formula: C42 H40 B N3 Si2
• SMILES: [Si](C#C[B]1([n]2c(cc(c2=Nc2n1c(cc2c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C#C[Si](C)(C)C)(C)(C)C
• Title of publication: Optoelectronic Tuning of Organoborylazadipyrromethenes via Effective Electronegativity at the Metalloid Center.
• Authors of publication: Berhe, Seare A.; Rodriguez, Marco T.; Park, Eunsol; Nesterov, Vladimir N.; Pan, Hongjun; Youngblood, W. Justin
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2346 - 2348
• a: 10.0268 ± 0.001 Å
• b: 12.5229 ± 0.0012 Å
• c: 15.1688 ± 0.0014 Å
• α: 81.432 ± 0.002°
• β: 79.619 ± 0.002°
• γ: 84.886 ± 0.002°
• Cell volume: 1848.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0446
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No