Information card for entry 4115144

Structure parameters

• Formula: C4 H18 Cl3 N3 O
• Calculated formula: C4 H18 Cl3 N3 O
• SMILES: C1[NH2+]CC[NH2+]C1.[NH4+].O.[Cl-].[Cl-].[Cl-]
• Title of publication: New Molecular Perovskites: Cubic C4N2H12.NH4Cl3.H2O and 2-H Hexagonal C6N2H14.NH4Cl3
• Authors of publication: Colin A. Bremner; Michael Simpson; William T. A. Harrison
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 10960 - 10961
• a: 6.5279 ± 0.0013 Å
• b: 12.935 ± 0.003 Å
• c: 12.849 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1084.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 57
• Hermann-Mauguin space group symbol: P b c m
• Hall space group symbol: -P 2c 2b
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No