Information card for entry 4021551

Structure parameters

• Formula: C65 H69 F24 N5 O7 P4
• Calculated formula: C65 H69 F24 N5 O7 P4
• SMILES: O1Cc2ccc(cc2)COc2ccc(cc2)COCCOCCOCc2ccc1cc2.[n+]12ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C2.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.OC.O
• Title of publication: Is [N^+^-H···O] Hydrogen Bonding the Most Important Noncovalent Interaction in Macrocycle-Dibenzylammonium Ion Complexes?
• Authors of publication: Pin-Nan Cheng; Po-Yi Huang; Wan-Sheung Li; Shau-Hua Ueng; Wei-Chung Hung; Yi-Hung Liu; Chien-Chen Lai; Yu Wang; Shie-Ming Peng; Ito Chao; Sheng-Hsien Chiu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2373 - 2383
• a: 22.0478 ± 0.0004 Å
• b: 23.4873 ± 0.0007 Å
• c: 13.2064 ± 0.0006 Å
• α: 90°
• β: 94.884 ± 0.001°
• γ: 90°
• Cell volume: 6814 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1793
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1672
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No