Information card for entry 4104135

Structure parameters

• Formula: C152 H135 F48 N25 O4 P8
• Calculated formula: C152 H135 F48 N25 O4 P8
• SMILES: [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-].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.C1c2ccc(cc2)C[n+]2ccc(cc2)c2cc[n+](cc2)CCCNC(=O)c2cccc(c2)C(=O)NCCC[n+]2ccc(cc2)c2cc[n+]1cc2.C1c2ccc(cc2)C[n+]2ccc(cc2)c2cc[n+](cc2)CCCNC(=O)c2cccc(c2)C(=O)NCCC[n+]2ccc(cc2)c2cc[n+]1cc2.c12ccccc1c1ccc3c4ccccc4nc3c1n2.c12ccccc1c1ccc3c4ccccc4nc3c1n2.c12ccccc1c1ccc3c4ccccc4nc3c1n2.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C.C(#N)C
• Title of publication: Interlocked Host Anion Recognition by an Indolocarbazole-Containing [2]Rotaxane
• Authors of publication: Asha Brown; Kathleen M. Mullen; Jay Ryu; Michał J. Chmielewski; Sérgio M. Santos; Vitor Felix; Amber L. Thompson; John E. Warren; Sofia I. Pascu; Paul D. Beer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 4937 - 4952
• a: 20.1802 ± 0.0005 Å
• b: 28.0519 ± 0.0008 Å
• c: 29.3278 ± 0.0008 Å
• α: 90°
• β: 108.36 ± 0.01°
• γ: 90°
• Cell volume: 15757.1 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2148
• Residual factor for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections: 0.1927
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0987
• Diffraction radiation wavelength: 0.6942 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No