Information card for entry 4512362

Structure parameters

• Formula: C12 H20 N4 O7 S2
• Calculated formula: C12 H20 N4 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: 8.7168 ± 0.0017 Å
• b: 9.1266 ± 0.0018 Å
• c: 11.88 ± 0.002 Å
• α: 97.11 ± 0.03°
• β: 100.78 ± 0.03°
• γ: 91.34 ± 0.03°
• Cell volume: 920.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0992
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No