Information card for entry 7008419

Structure parameters

• Formula: C12 H22 Fe2 N6 O16 S2
• Calculated formula: C12 H22 Fe2 N6 O16 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: 6.4492 ± 0.0005 Å
• b: 25.388 ± 0.002 Å
• c: 14.1833 ± 0.0011 Å
• α: 90°
• β: 90.952 ± 0.005°
• γ: 90°
• Cell volume: 2321.9 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0658
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No