Information card for entry 7030133

Structure parameters

• Formula: C21 H48 Cl N3 O3
• Calculated formula: C21 H48 Cl N3 O3
• Title of publication: Structural, theoretical and spectroscopic studies of the dichloride hexahydrate cube [Cl2(H2O)6]2-.
• Authors of publication: Butchard, James R.; Curnow, Owen J.; Garrett, David J.; Maclagan, Robert G. A. R.; Libowitzky, Eugen; Piccoli, Paula M. B.; Schultz, Arthur J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 38
• Pages of publication: 11765 - 11775
• a: 9.9248 ± 0.0006 Å
• b: 10.1879 ± 0.0006 Å
• c: 13.121 ± 0.0007 Å
• α: 82.683 ± 0.003°
• β: 81.063 ± 0.003°
• γ: 88.233 ± 0.003°
• Cell volume: 1299.84 ± 0.13 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0427
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No