Information card for entry 7707180

Structure parameters

• Formula: C36 H26 Cl N5
• Calculated formula: C36 H26 Cl N5
• SMILES: Clc1cc(C(n2nc(cc2c2ccccc2)c2ccccc2)n2nc(cc2c2ccccc2)c2ccccc2)ncc1
• 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: 11.375 ± 0.002 Å
• b: 11.866 ± 0.002 Å
• c: 12.42 ± 0.003 Å
• α: 107.92 ± 0.03°
• β: 106.74 ± 0.03°
• γ: 101.25 ± 0.03°
• Cell volume: 1451.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1011
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No