Information card for entry 4340056

Structure parameters

• Formula: C31 H34 N2
• Calculated formula: C31 H34 N2
• SMILES: N(Cc1ccccc1)(CCCN(Cc1ccccc1)Cc1ccccc1)Cc1ccccc1
• Title of publication: Synthesis of Chelating Complexes through Solid-State Dehydrochlorination Reactions via Second-Sphere-Coordination Interaction with Metal Chlorides: A Combined Experimental-Molecular Modeling Study.
• Authors of publication: Guan, Hong-Yu; Wang, Zhen; Famulari, Antonino; Wang, Xu; Guo, Fang; Martí-Rujas, Javier
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7438 - 7445
• a: 19.043 ± 0.002 Å
• b: 5.7815 ± 0.0007 Å
• c: 23.61 ± 0.002 Å
• α: 90°
• β: 109.678 ± 0.006°
• γ: 90°
• Cell volume: 2447.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1213
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No