Information card for entry 7212066

Structure parameters

• Formula: C11 H18 Cl2 N4 O8
• Calculated formula: C11 H18 Cl2 N4 O8
• SMILES: Cl(=O)(=O)(=O)[O-].[nH]1[nH+]c(c(Cc2c([nH][nH+]c2C)C)c1C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Construction of first anion-assisted helix inside a helix network
• Authors of publication: Basu, Tannistha; Mondal, Raju
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 366
• a: 14.744 ± 0.0003 Å
• b: 13.7417 ± 0.0003 Å
• c: 16.812 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3406.24 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0697
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No