Information card for entry 4026697

Structure parameters

• Formula: C44 H36 Br4 Cl4 N4
• Calculated formula: C44 H36 Br4 Cl4 N4
• SMILES: Brc1ccc([C@H]2N=Cc3c(N[C@@H]([C@H](N=Cc4c(N[C@@H]2c2ccc(Br)cc2)cccc4)c2ccc(Br)cc2)c2ccc(Br)cc2)cccc3)cc1.C(Cl)Cl.C(Cl)Cl.Brc1ccc([C@@H]2N=Cc3c(N[C@H]([C@@H](N=Cc4c(N[C@H]2c2ccc(Br)cc2)cccc4)c2ccc(Br)cc2)c2ccc(Br)cc2)cccc3)cc1.C(Cl)Cl.C(Cl)Cl
• 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: 16.203 ± 0.0003 Å
• b: 14.5941 ± 0.0004 Å
• c: 18.67 ± 0.0007 Å
• α: 90°
• β: 96.606 ± 0.002°
• γ: 90°
• Cell volume: 4385.5 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No