Information card for entry 1516394

Structure parameters

• Formula: C92 H156 Br Cl N30 O53
• Calculated formula: C92 H134 Br Cl N30 O53
• SMILES: O1c2cc(/C=C/c3cc[n+](Cc4ccc(cc4)C[n+]4ccc(cc4)/C=C/c4cc5OCCOCCOCCOCCOc5cc4)cc3)ccc2OCCOCCOCCOCC1.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N(C2)C2N(C4)C(=O)N(C%142)CN2C%13C%12N(C2=O)CN2C%11C%10N(C2=O)CN2C9C8N(C2=O)CN2C7C6N(C2=O)CN2C3C1N(C2=O)C5.[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Cucurbit[7]uril complexes of crown-ether derived styryl and (bis)styryl dyes.
• Authors of publication: Fedorova, Olga A.; Chernikova, Ekaterina Yu; Fedorov, Yuri V.; Gulakova, Elena N.; Peregudov, Aleksander S.; Lyssenko, Konstantin A.; Jonusauskas, Gediminas; Isaacs, Lyle
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 30
• Pages of publication: 10149 - 10158
• a: 14.97 ± 0.003 Å
• b: 15.11 ± 0.003 Å
• c: 29.968 ± 0.006 Å
• α: 104.6 ± 0.03°
• β: 102.7 ± 0.03°
• γ: 90 ± 0.03°
• Cell volume: 6388 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1691
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.2019
• Weighted residual factors for all reflections included in the refinement: 0.2414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No