Information card for entry 7054096

Structure parameters

• Formula: C87 H62.5 Cl4 Fe2 N16.5 O16.5
• Calculated formula: C87 H62.5 Cl4 Fe2 N16.5 O16.5
• Title of publication: Transition metal complexes of a super rigid anthyridine ligand: structural, magnetic and DFT studies
• Authors of publication: Wang, Wen-Zhen; Hsieh, Chang-Lin; Ismayilov, Rayyat H.; Hsu, Chia-Hung; Liu, Isiah Po-Chun; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 11
• Pages of publication: 2340
• a: 13.6597 ± 0.0004 Å
• b: 70.1804 ± 0.0014 Å
• c: 19.0319 ± 0.0005 Å
• α: 90°
• β: 100.028 ± 0.003°
• γ: 90°
• Cell volume: 17966.1 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.187
• Residual factor for significantly intense reflections: 0.1002
• Weighted residual factors for significantly intense reflections: 0.2382
• Weighted residual factors for all reflections included in the refinement: 0.2711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No