Information card for entry 7224555

Structure parameters

• Formula: C34 H38 N2
• Calculated formula: C34 H38 N2
• SMILES: [C@H]1(CCCC[C@H]1N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1.[C@@H]1(CCCC[C@@H]1N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Exploiting polymorphism in second sphere coordination: thermal transformation, NLO properties and selective mechanochemical synthesis
• Authors of publication: Yu, Hai-Bin; Li, Hai-Tao; Zhang, Peng; Famulari, Antonino; Guo, Fang; Bargigia, Ilaria; Martí-Rujas, Javier
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 2408
• a: 17.33 ± 0.03 Å
• b: 11.523 ± 0.017 Å
• c: 14.65 ± 0.02 Å
• α: 90°
• β: 106.739 ± 0.017°
• γ: 90°
• Cell volume: 2802 ± 7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No