Information card for entry 7158107

Structure parameters

• Formula: C56 H56 B F9 N3 P
• Calculated formula: C56 H56 B F9 N3 P
• SMILES: P(C/C=C1/C([BH](C(Nc2c(cccc2C)C)=[N+]1c1c(cccc1C)C)c1c(cc(cc1C(F)(F)F)C(F)(F)F)C(F)(F)F)=N/c1c(cccc1C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Formation of amidino-borate derivatives by a multi-component reaction.
• Authors of publication: Li, Jun; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 25
• Pages of publication: 5551 - 5554
• a: 13.3489 ± 0.0004 Å
• b: 16.9297 ± 0.0006 Å
• c: 23.6112 ± 0.0008 Å
• α: 90°
• β: 101.316 ± 0.002°
• γ: 90°
• Cell volume: 5232.2 ± 0.3 ų
• Cell temperature: 111 ± 2 K
• Ambient diffraction temperature: 111 ± 2 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: 0.1655
• Residual factor for significantly intense reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No