Information card for entry 7227868

Structure parameters

• Formula: C81 H97 Cl3 O4
• Calculated formula: C81 H97 Cl3 O4
• SMILES: ClC(Cl)Cl.O(CCCCCCCCCC)c1c2cc(C#Cc3c(cc(OCCCCCCCCCC)cc3)C#CC#CC#CC#Cc3c(C#Cc4cc(c(OCCCCCCCCCC)cc4)C#CC#C2)ccc(OCCCCCCCCCC)c3)cc1
• Title of publication: Synthesis and properties of a trapezoid shaped macrocycle with different [n]yne units
• Authors of publication: Desroches, Maude; Morin, Jean-François
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 28
• Pages of publication: 17117
• a: 15.3201 ± 0.0015 Å
• b: 15.8949 ± 0.0015 Å
• c: 16.0521 ± 0.0015 Å
• α: 72.814 ± 0.001°
• β: 83.465 ± 0.002°
• γ: 87.082 ± 0.002°
• Cell volume: 3709.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No