Information card for entry 7205808

Structure parameters

• Formula: C16 H19 Cl N2 O6
• Calculated formula: C16 H19 Cl N2 O6
• Title of publication: Anion directed supramolecular architecture of pyrazole based ionic salts
• Authors of publication: Singh, Udai P.; Kashyap, Sujata; Singh, Hari Ji; Butcher, Ray J.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 12
• Pages of publication: 4110
• a: 18.4041 ± 0.0017 Å
• b: 8.4011 ± 0.0007 Å
• c: 22.587 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3492.3 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.1002
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No