Information card for entry 7039356

Structure parameters

• Formula: C42.5 H31 Cl N4
• Calculated formula: C42 H30 N4
• SMILES: C(c1cccc(C#Cc2ccccc2)n1)N(Cc1cccc(C#Cc2ccccc2)n1)Cc1cccc(C#Cc2ccccc2)n1
• Title of publication: Synthesis and structural analyses of phenylethynyl-substituted tris(2-pyridylmethyl)amines and their copper(ii) complexes.
• Authors of publication: Lim, Jaebum; Lynch, Vincent M.; Edupuganti, Ramakrishna; Ellington, Andrew; Anslyn, Eric V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10585 - 10598
• a: 37.576 ± 0.003 Å
• b: 6.0193 ± 0.0004 Å
• c: 30.017 ± 0.002 Å
• α: 90°
• β: 106.952 ± 0.002°
• γ: 90°
• Cell volume: 6494.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2015
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No