Information card for entry 2237530

Structure parameters

• Chemical name: 3,7,11-Tris{4-[(1<i>R</i>,3<i>S</i>,4<i>S</i>)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-<i>a</i>:4',3'-<i>c</i>:4'',3''-<i>e</i>][1,3,5]triazine‒chloroform‒ethanol (1/1/1)
• Formula: C57 H76 Cl3 N9 O4
• Calculated formula: C57 H76 Cl3 N9 O4
• SMILES: C[C@@H]1CC[C@H]([C@H](C1)Oc1ccc(cc1)c1nnc2n1c1nnc(n1c1n2c(nn1)c1ccc(cc1)O[C@H]1C[C@H](C)CC[C@H]1C(C)C)c1ccc(cc1)O[C@H]1C[C@H](C)CC[C@H]1C(C)C)C(C)C.ClC(Cl)Cl.CCO
• Title of publication: 3,7,11-Tris{4-[(1<i>R</i>,3<i>S</i>,4<i>S</i>)-neomenthyloxy]phenyl}tri[1,2,4]triazolo[4,3-<i>a</i>:4',3'-<i>c</i>:4'',3''-<i>e</i>][1,3,5]triazine‒chloroform‒ethanol (1/1/1)
• Authors of publication: Herget, Karoline; Schollmeyer, Dieter; Detert, Heiner
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o365 - o366
• a: 6.6562 ± 0.0005 Å
• b: 14.1 ± 0.0014 Å
• c: 60.756 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5702.1 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2552
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1525
• Goodness-of-fit parameter for all reflections included in the refinement: 0.783
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes