Information card for entry 4512361

Structure parameters

• Formula: C16 H18 N4 O6 S2
• Calculated formula: C16 H18 N4 O6 S2
• Title of publication: Toward Understanding the Origin of Structural Phase Transition in Guanidinium Pyridinium 1,5-Naphthalenedisulfonate
• Authors of publication: Shi, Chao; Wei, Bin; Zhang, Wen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 6570
• a: 8.062 ± 0.004 Å
• b: 8.215 ± 0.004 Å
• c: 14.124 ± 0.008 Å
• α: 92.241 ± 0.008°
• β: 101.966 ± 0.01°
• γ: 89.982 ± 0.006°
• Cell volume: 914.4 ± 0.8 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 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: 0.081
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No