Information card for entry 7714862

Structure parameters

• Formula: C54 H75 B2 Cl2 N7 P2
• Calculated formula: C54 H75 B2 Cl2 N7 P2
• SMILES: P1(N(B2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)P(Cl)N1B1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)Cl.C(#N)C
• Title of publication: Boron diamide derivatives containing N-N and N-P molecular fragments.
• Authors of publication: Major, Christopher J.; Chen, Shi-Ming; Stephan, Douglas W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2159 - 2166
• a: 13.3041 ± 0.0012 Å
• b: 12.6196 ± 0.0011 Å
• c: 33.56 ± 0.003 Å
• α: 90°
• β: 97.9 ± 0.006°
• γ: 90°
• Cell volume: 5581 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0533
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No