Information card for entry 4327636

Structure parameters

• Formula: C63 H70 B2 Fe N6
• Calculated formula: C63 H70 B2 Fe N6
• SMILES: [Fe]12([N]3(CC[N]1(CC[N]2(CC3)C)C)C)([N]#CC)([N]#CC)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Spin-State Variation in Solid State and Solution of Mononuclear Iron(II) 1,4,7-Trimethyl-1,4,7-triazacyclonane Complexes
• Authors of publication: David W. Blakesley; Sonha C. Payne; Karl S. Hagen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1979 - 1989
• a: 18.36 ± 0.001 Å
• b: 11.761 ± 0.001 Å
• c: 25.754 ± 0.002 Å
• α: 90°
• β: 90.72 ± 0.01°
• γ: 90°
• Cell volume: 5560.7 ± 0.7 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No