Information card for entry 7056069

Structure parameters

• Formula: C12 H11 Co N8 O S2
• Calculated formula: C12 H11 Co N8 O S2
• SMILES: C(#N)[Co](C#N)(C#N)(C#N)(C#N)C#N.c1[nH+]ccs1.c1[nH+]ccs1.[OH3+]
• Title of publication: Switchings of dielectric constant, second harmonic generation and polarization in a polar hybrid cyanometallate crystal
• Authors of publication: Liu, Yu-Ling; Wu, De-Hong; Wang, Zhongxia; Zhang, Yi
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 8
• Pages of publication: 3211
• a: 15.71 ± 0.06 Å
• b: 8.7 ± 0.03 Å
• c: 13.25 ± 0.04 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1811 ± 11 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1365
• Residual factor for significantly intense reflections: 0.1198
• Weighted residual factors for significantly intense reflections: 0.3049
• Weighted residual factors for all reflections included in the refinement: 0.3222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No