Information card for entry 4512347

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: 8.038 ± 0.008 Å
• b: 8.174 ± 0.008 Å
• c: 14.132 ± 0.014 Å
• α: 92.308 ± 0.01°
• β: 100.312 ± 0.018°
• γ: 90.536 ± 0.016°
• Cell volume: 912.6 ± 1.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No