Information card for entry 7008418

Structure parameters

• Formula: C12.82 H23.27 Fe2 N6 O15.82 S2
• Calculated formula: C12.818 H23.272 Fe2 N6 O15.816 S2
• Title of publication: Structural and magnetic properties of iron(II) complexes with 1,4,5,8,9,12-hexaazatriphenylene (HAT).
• Authors of publication: Shatruk, Mikhail; Chouai, Abdellatif; Prosvirin, Andrey V.; Dunbar, Kim R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 11
• Pages of publication: 1897 - 1902
• a: 6.5269 ± 0.0008 Å
• b: 29.457 ± 0.004 Å
• c: 12.5004 ± 0.0015 Å
• α: 90°
• β: 91.396 ± 0.002°
• γ: 90°
• Cell volume: 2402.6 ± 0.5 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 2 K
• Number of distinct elements: 6
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No