Information card for entry 7025327

Structure parameters

• Formula: C53 H38 Fe2 N14 O9 S4
• Calculated formula: C53 H38 Fe2 N14 O9 S4
• Title of publication: Synthesis of a novel heptacoordinated Fe(iii) dinuclear complex: experimental and theoretical study of the magnetic properties
• Authors of publication: Craig, Gavin A.; Barrios, Leoní A.; Costa, José Sánchez; Roubeau, Olivier; Ruiz, Eliseo; Teat, Simon J.; Wilson, Chick C.; Thomas, Lynne; Aromí, Guillem
• Journal of publication: Dalton Transactions
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 20
• Pages of publication: 4874
• a: 11.493 ± 0.003 Å
• b: 23.53 ± 0.005 Å
• c: 10.094 ± 0.002 Å
• α: 90°
• β: 109.62 ± 0.03°
• γ: 90°
• Cell volume: 2571.2 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7514 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No