Information card for entry 7206203

Structure parameters

• Formula: C6 H16 Cl6 Cu N12
• Calculated formula: C6 H16 Cl6 Cu N12
• SMILES: c1([nH+]c([nH+]c(n1)N)N)N.Cl[Cu](Cl)([Cl-])([Cl-])[Cl-].[Cl-].c1([nH+]c([nH+]c(n1)N)N)N
• Title of publication: Polymorphism of (H2mela)2[CuCl5]Cl (mela = melamine): structures, transformation and magnetic properties
• Authors of publication: Weng, Dan-Feng; Wang, Bing-Wu; Wang, Zhe-Ming; Gao, Song
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 4683
• a: 10.6942 ± 0.0002 Å
• b: 5.73 ± 0.0001 Å
• c: 15.4546 ± 0.0005 Å
• α: 90°
• β: 108.438 ± 0.0009°
• γ: 90°
• Cell volume: 898.41 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No