Information card for entry 7712402

Structure parameters

• Formula: C6 H4 Ca Fe N6 Na2 O2
• Calculated formula: C6 H4 Ca Fe N6 Na2 O2
• Title of publication: Synthesis, Crystal Structures and Semiconducting Properties of New Hexacyanidomettallates
• Authors of publication: Qiao, Xianji; Qiu, Yi; Xin, Junjie; Da, Chen; Ma, Zili; Corkett, Alex; Cai, Guohong; Cai, Guanqun; Qu, Shangqing; Wang, Yuchao; Zhu, Zhenyu; Gao, Yiman; Wang, Zhigang; Dronskowski, Richard; Li, Guobao; Sun, Junliang
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 7.4638 ± 0.001 Å
• b: 7.6331 ± 0.0009 Å
• c: 10.9182 ± 0.0016 Å
• α: 90°
• β: 90 ± 0°
• γ: 90°
• Cell volume: 622.03 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No