Information card for entry 4033389

Structure parameters

• Formula: C51 H66 N6 O3 S3
• Calculated formula: C45 H54 N6 S3
• SMILES: C1(=S)N2[C@@H]3CCCC[C@H]3N1Cc1ccc(cc1)CN1C(=S)N([C@H]3[C@H]1CCCC3)Cc1ccc(cc1)CN1C(=S)N([C@H]3[C@H]1CCCC3)Cc1ccc(cc1)C2
• Title of publication: Enantiopure Tertiary Urea and Thiourea Derivatives of Trianglamine Macrocycle: Structural Studies and Metallogeling Properties.
• Authors of publication: Prusinowska, Natalia; Szymkowiak, Joanna; Kwit, Marcin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1167 - 1175
• a: 13.3482 ± 0.0016 Å
• b: 13.659 ± 0.0012 Å
• c: 29.429 ± 0.003 Å
• α: 90°
• β: 90.949 ± 0.011°
• γ: 90°
• Cell volume: 5364.8 ± 1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2243
• Weighted residual factors for all reflections included in the refinement: 0.2389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No