Information card for entry 4517171

Structure parameters

• Formula: C21 H19 Cl N4
• Calculated formula: C21 H19 Cl N4
• SMILES: Clc1ccc(cc1)Cc1cc(ccc1)c1ncnc2n(cnc12)C(C)C
• Title of publication: Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization
• Authors of publication: Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 435
• a: 8.9649 ± 0.0008 Å
• b: 9.952 ± 0.0007 Å
• c: 11.7814 ± 0.0011 Å
• α: 100.554 ± 0.003°
• β: 105.986 ± 0.003°
• γ: 111.878 ± 0.002°
• Cell volume: 888.28 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No