Information card for entry 7052513

Structure parameters

• Formula: C23 H29 Cl N2 O10
• Calculated formula: C23 H29 Cl N2 O10
• SMILES: C1COCCOc2ccccc2OCCOCCOc2ccccc2O1.c1[nH]cc[nH+]1.[O-]Cl(=O)(=O)=O
• Title of publication: Complexation of planar, organic, five-membered cations with crown ethers
• Authors of publication: Kiviniemi, Sari; Nissinen, Maija; Lämsä, Markku T.; Jalonen, Jorma; Rissanen, Kari; Pursiainen, Jouni
• Journal of publication: New Journal of Chemistry
• Year of publication: 2000
• Journal volume: 24
• Journal issue: 1
• Pages of publication: 47 - 52
• a: 17.802 ± 0.004 Å
• b: 14.255 ± 0.004 Å
• c: 12.199 ± 0.003 Å
• α: 90°
• β: 129.34 ± 0.01°
• γ: 90°
• Cell volume: 2394.2 ± 1.1 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.182
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No