Information card for entry 4026696

Structure parameters

• Formula: C44 H36 Cl8 N4
• Calculated formula: C44 H36 Cl8 N4
• SMILES: [C@@H]1(Nc2ccccc2C=N[C@@H]([C@H](Nc2ccccc2C=N[C@@H]1c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl.C(Cl)Cl.C(Cl)Cl.[C@H]1(Nc2ccccc2C=N[C@H]([C@@H](Nc2ccccc2C=N[C@H]1c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl)c1ccc(cc1)Cl.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: 15.8321 ± 0.0005 Å
• b: 14.3899 ± 0.0004 Å
• c: 18.7392 ± 0.0006 Å
• α: 90°
• β: 96.97 ± 0.001°
• γ: 90°
• Cell volume: 4237.7 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• 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: 0.0533
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1302
• 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: Yes
• Has Fobs: No