Information card for entry 2224668

Structure parameters

• Chemical name: 1,12-Bis(2-carboxyphenyl)-5,8-dioxa-2,11-diazadodecane-2,11-diium dichloride methanol solvate
• Formula: C23 H34 Cl2 N2 O7
• Calculated formula: C23 H34 Cl2 N2 O7
• SMILES: [Cl-].[Cl-].O=C(O)c1ccccc1C[NH2+]CCOCCOCC[NH2+]Cc1c(cccc1)C(=O)O.OC
• Title of publication: 1,12-Bis(2-carboxyphenyl)-5,8-dioxa-2,11-diazadodecane-2,11-diium dichloride methanol solvate
• Authors of publication: Johnson, Samuel; Musie, Ghezai T.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o64 - o65
• a: 11.567 ± 0.003 Å
• b: 11.352 ± 0.002 Å
• c: 20.052 ± 0.005 Å
• α: 90°
• β: 102.76 ± 0.006°
• γ: 90°
• Cell volume: 2568 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes