Information card for entry 7245706

Structure parameters

• Formula: C30 H32 N2
• Calculated formula: C30 H32 N2
• SMILES: C(CN(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Solid-state stability of Z’ < 1 and Z’ = 2 polymorphs of N,N,N’,N’-tetrabenzylethylenediamine: a combined experimental and theoretical study.
• Authors of publication: Wang, Zhen; Cui, Xiaoxiao; Famulari, Antonino; Marti-Rujas, Javier; Kariuki, Benson; Guo, Fang
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 39.0954 ± 0.0015 Å
• b: 12.9175 ± 0.0006 Å
• c: 20.067 ± 0.0006 Å
• α: 90°
• β: 93.649 ± 0.003°
• γ: 90°
• Cell volume: 10113.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1993
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No