Information card for entry 7707182

Structure parameters

• Formula: C35 H28 N6
• Calculated formula: C35 H28 N6
• SMILES: n1(C(n2nc(cc2c2ccccc2)c2ccccc2)c2nccn2C)nc(cc1c1ccccc1)c1ccccc1
• Title of publication: A new generation of terminal copper nitrenes and their application in aromatic C-H amination reactions.
• Authors of publication: Thomas, Fabian; Oster, Matthias; Schön, Florian; Göbgen, Kai C; Amarouch, Benedikt; Steden, Dominik; Hoffmann, Alexander; Herres-Pawlis, Sonja
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 19
• Pages of publication: 6444 - 6462
• a: 11.707 ± 0.004 Å
• b: 21.831 ± 0.007 Å
• c: 11.757 ± 0.004 Å
• α: 90°
• β: 113.371 ± 0.007°
• γ: 90°
• Cell volume: 2758.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1097
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No