Information card for entry 1509134

Structure parameters

• Formula: C22 H40 B11 Cl11 O
• Calculated formula: C22 H40 B11 Cl11 O
• 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]5671Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.C1CC2(CCC3(CCC1([O+]23)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Extreme oxatriquinanes and a record C-O bond length.
• Authors of publication: Gunbas, Gorkem; Hafezi, Nema; Sheppard, William L; Olmstead, Marilyn M; Stoyanova, Irini V; Tham, Fook S; Meyer, Matthew P; Mascal, Mark
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 1018 - 1023
• a: 9.4366 ± 0.0003 Å
• b: 13.2814 ± 0.0004 Å
• c: 14.9075 ± 0.0004 Å
• α: 92.8458 ± 0.0004°
• β: 90.6035 ± 0.0004°
• γ: 96.3976 ± 0.0004°
• Cell volume: 1854.21 ± 0.1 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: 0.0226
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No