Information card for entry 7209205

Structure parameters

• Common name: CB6
• Formula: C180 H262 Cl3 N120 O101
• Calculated formula: C180 H180 Cl3 N120 O101
• SMILES: [Cl-].[Cl-].O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(CN7C8N(C3)C(=O)N3C8N(C7=O)CN7C8N(C3)C(=O)N3C8N(C7=O)CN7C8N(C3)C(=O)N3C8N(CN8C9N(C3)C(=O)N(C9N(C8=O)C4)C2)C7=O)C(=O)N(C5)C16.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3C6N(C(=O)N(C5)C16)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N3C5N(C1=O)CN1C5N(C3)C(=O)N(C5N(C1=O)C4)C2.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Identification of solid-state forms of cucurbit[6]uril for carbon dioxide capture
• Authors of publication: Tian, Jian; Liu, Jian; Liu, Jun; Thallapally, Praveen K.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 1528
• a: 22.1502 ± 0.0004 Å
• b: 22.1502 ± 0.0004 Å
• c: 47.2588 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20080.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.1873
• Residual factor for significantly intense reflections: 0.1681
• Weighted residual factors for significantly intense reflections: 0.4077
• Weighted residual factors for all reflections included in the refinement: 0.4182
• Goodness-of-fit parameter for all reflections included in the refinement: 2.682
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No