Information card for entry 4512372

Structure parameters

• Formula: C16 H23 N5 O7 S2
• Calculated formula: C16 H21 N5 O7 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: 18.712 ± 0.004 Å
• b: 13.224 ± 0.003 Å
• c: 8.1214 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2009.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0654
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No