Information card for entry 7008417

Structure parameters

• Formula: C12 H30 Fe3 N6 O27.32 S3
• Calculated formula: C12 H30 Fe3 N6 O27.34 S3
• 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: 18.097 ± 0.017 Å
• b: 12.469 ± 0.008 Å
• c: 15.39 ± 0.01 Å
• α: 90°
• β: 97.46 ± 0.01°
• γ: 90°
• Cell volume: 3443 ± 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: 0.11
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No