Information card for entry 7247043

Structure parameters

• Chemical name: TB-017
• Formula: C12 H12 Cl2 N P
• Calculated formula: C12 H12 Cl2 N P
• SMILES: ClP(Cl)c1c2c(ccc1)cccc2N(C)C
• Title of publication: Synthesis of a 1-aza-2-phospha-acenaphthene complex profiting from coordination enabled chloromethane elimination
• Authors of publication: Biskup, David; Bergmann, Tom; Schnakenburg, Gregor; Gomila, Rosa M.; Frontera, Antonio; Streubel, Rainer
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 31
• Pages of publication: 21313 - 21317
• a: 9.5389 ± 0.0006 Å
• b: 9.7198 ± 0.0005 Å
• c: 13.2575 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1229.19 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0255
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No