Information card for entry 4105433

Structure parameters

• Formula: C H17.27 B11 I11 O7.72
• Calculated formula: C H17.272 B11 I11 O7.71933
• SMILES: [CH]1234[B]567([B]891([B]1%102([B]2%113([B]345([B]456([B]678([B]791([B]1%102([B]%1134([B]5671I)I)I)I)I)I)I)I)I)I)I.O.O.[OH3+].O.O.O.O.O
• Title of publication: Haq+ Structures in Proton Wires inside Nanotubes
• Authors of publication: Evgenii S. Stoyanov; Irina V. Stoyanova; Fook S. Tham; Christopher A. Reed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 17540 - 17541
• a: 9.9261 ± 0.0001 Å
• b: 21.6927 ± 0.0003 Å
• c: 23.8136 ± 0.0003 Å
• α: 87.5427 ± 0.0005°
• β: 84.6721 ± 0.0005°
• γ: 81.838 ± 0.0005°
• Cell volume: 5051.47 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0295
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No