Information card for entry 4026692

Structure parameters

• Formula: C21 H14 Cl2 N2
• Calculated formula: C21 H14 Cl2 N2
• SMILES: Clc1ccc(/C=N/c2c([nH]c3ccccc23)c2ccc(Cl)cc2)cc1
• Title of publication: Ring Closure Reactions of 2,6-Diazaheptatrienyl Metal Compounds: Synthesis of 3-Aminoindole Derivatives and 14-Membered Macrocyclic Dimers
• Authors of publication: Benedikt Neue; Ralph Reiermann; Klaus Gerdes; Roland Fröhlich; Birgit Wibbeling; Ernst-Ulrich Würthwein
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8794 - 8806
• a: 10.8624 ± 0.0005 Å
• b: 13.2065 ± 0.0007 Å
• c: 13.302 ± 0.0006 Å
• α: 82.057 ± 0.002°
• β: 68.127 ± 0.002°
• γ: 89.763 ± 0.004°
• Cell volume: 1751.54 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No