Information card for entry 1560105

Structure parameters

• Chemical name: guanidinium thiocyanate
• Formula: C2 H6 N4 S
• Calculated formula: C2 H6 N4 S
• SMILES: [S-]C#N.NC(=[NH2+])N
• Title of publication: Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}
• Authors of publication: Lee, Jie Yie; Ling, Sanliang; Argent, Stephen P.; Senn, Mark S.; Cañadillas-Delgado, Laura; Cliffe, Matthew J.
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3516 - 3525
• a: 6.9352 ± 0.0006 Å
• b: 7.0096 ± 0.0005 Å
• c: 12.3675 ± 0.0007 Å
• α: 90.894 ± 0.005°
• β: 104.311 ± 0.007°
• γ: 101.787 ± 0.007°
• Cell volume: 568.89 ± 0.08 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0984
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2571
• Weighted residual factors for all reflections included in the refinement: 0.2627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No