Information card for entry 7104480

Structure parameters

• Formula: C33 H39 Cl4 N6 O3
• Calculated formula: C33 H33 Cl4 N6 O3
• SMILES: Cc1c(Cn2c3ccccc3[nH+]c2)c(C)c(Cn2c3ccccc3[nH+]c2)c(C)c1Cn1c2ccccc2[nH+]c1.[Cl-].[Cl-].[Cl-].[Cl-].O.O.O
• Title of publication: Formation of a nitrate zipped dimeric capsule and un-zipping by chloride doping.
• Authors of publication: Arunachalam, M; Ghosh, Pradyut
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 3184 - 3186
• a: 10.2508 ± 0.0005 Å
• b: 10.3104 ± 0.0005 Å
• c: 20.0734 ± 0.001 Å
• α: 82.423 ± 0.001°
• β: 80.869 ± 0.001°
• γ: 74.642 ± 0.001°
• Cell volume: 2010.86 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No