Information card for entry 7201275

Structure parameters

• Formula: C28 H38 Cs2 O16
• Calculated formula: C28 H32 Cs2 O16
• SMILES: C1OCCOCCOCCOCCOCCOC1.c1c(cccc1C(=O)[O-])C(=O)O.O.[Cs+].[Cs+].c1c(cccc1C(=O)[O-])C(=O)O.O
• Title of publication: Caesium 18-crown[6] complexes with aromatic polycarboxylate anions: preparation, solid-state characterization and thermal behaviour
• Authors of publication: Braga, Dario; d'Agostino, Simone; Polito, Marco; Rubini, Katia; Grepioni, Fabrizia
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1994
• a: 14.8028 ± 0.0004 Å
• b: 12.4245 ± 0.0004 Å
• c: 18.3359 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3372.29 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No