Information card for entry 4026687

Structure parameters

• Formula: C25 H22 N2
• Calculated formula: C25 H22 N2
• SMILES: N(=C\C=C\c1ccccc1)/Cc1c(/N=C/C=C/c2ccccc2)cccc1
• 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: 13.459 ± 0.0004 Å
• b: 16.7106 ± 0.0004 Å
• c: 8.6917 ± 0.0002 Å
• α: 90°
• β: 95.875 ± 0.001°
• γ: 90°
• Cell volume: 1944.56 ± 0.09 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• 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: 0.082
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No