Information card for entry 4340579

Structure parameters

• Formula: C21 H31 Fe N12 Na3 O12.5
• Calculated formula: C21 H31 Fe N12 Na3 O12.5
• SMILES: [Fe]123(n4nnnc4c4ccccc4O1)(n1nnnc1c1c(cccc1)O3)[n]1nnnc1c1c(cccc1)O2.[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O
• Title of publication: New Class of Scorpionate: Tris(tetrazolyl)-Iron Complex and Its Different Coordination Modes for Alkali Metal Ions.
• Authors of publication: Park, Ka Hyun; Lee, Kang Mun; Go, Min Jeong; Choi, Sung Ho; Park, Hyoung-Ryun; Kim, Youngjo; Lee, Junseong
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8213 - 8220
• a: 18.743 ± 0.0003 Å
• b: 10.7164 ± 0.0002 Å
• c: 15.8474 ± 0.0002 Å
• α: 90°
• β: 95.438 ± 0.001°
• γ: 90°
• Cell volume: 3168.74 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No