Information card for entry 4032249

Structure parameters

• Formula: C99 H105.5 N12 O10.75 S4.5
• Calculated formula: C99 H105 N12 O10.75 S4.5
• SMILES: O(c1c2C=N[C@H]3[C@H](N=Cc4ccc(c5ccc(C=N[C@H]6[C@H](N=Cc7ccc(c8ccc(C=N[C@H]9[C@H](N=Cc%10ccc(c(cc2)c1)cc%10Oc1cccnc1)CCCC9)c(Oc1cccnc1)c8)cc7Oc1cccnc1)CCCC6)c(Oc1cccnc1)c5)cc4Oc1cccnc1)CCCC3)c1cccnc1.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.O
• Title of publication: [3+3] Cyclocondensation of Disubstituted Biphenyl Dialdehydes: Access to Inherently Luminescent and Optically Active Hexa-substituted C3-Symmetric and Asymmetric Trianglimine Macrocycles.
• Authors of publication: Wang, Zhenzhen; Nour, Hany F.; Roch, Loïc M; Guo, Minjie; Li, Wenjiao; Baldridge, Kim K.; Sue, Andrew C. H.; Olson, Mark A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 5
• Pages of publication: 2472 - 2480
• a: 20.8628 ± 0.0009 Å
• b: 21.7014 ± 0.0013 Å
• c: 22.9812 ± 0.001 Å
• α: 90°
• β: 116.1 ± 0.002°
• γ: 90°
• Cell volume: 9343.8 ± 0.8 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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: 0.0424
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No