Information card for entry 7226539

Structure parameters

• Chemical name: compound 2
• Formula: C32 H23 Br2 F6 Fe N12 O8.5 S2
• Calculated formula: C32 H18 Br2 F6 Fe N12 O8.5 S2
• Title of publication: From six-coordinate to eight-coordinate iron(ii) complexes with pyridyltriazolo-pyridine frameworks
• Authors of publication: Adam, Rosa; Ballesteros-Garrido, Rafael; Ferrer, Sacramento; Abarca, Belén; Ballesteros, Rafael; Real, José Antonio; Muñoz, M. Carmen
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 7950
• a: 12.328 ± 0.0006 Å
• b: 20.697 ± 0.0008 Å
• c: 17.7258 ± 0.001 Å
• α: 90°
• β: 117.72 ± 0.004°
• γ: 90°
• Cell volume: 4003.7 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 8
• 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: 0.1649
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.2422
• Weighted residual factors for all reflections included in the refinement: 0.3225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No