Information card for entry 4026693

Structure parameters

• Formula: C43 H40 Cl N3
• Calculated formula: C43 H40 Cl N3
• SMILES: [Cl-].[nH]1c(c(c2ccccc12)/N=C/c1c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12.[NH+](CC)(CC)CC
• 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: 10.2257 ± 0.0002 Å
• b: 12.2274 ± 0.0002 Å
• c: 27.451 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3432.3 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.1037
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No