Information card for entry 7124799

Structure parameters

• Common name: n/a
• Chemical name: C45H63N6Br2S1Fe3
• Formula: C49 H71 Br2 Fe3 N6 O S
• Calculated formula: C49 H71 Br2 Fe3 N6 O S
• Title of publication: A three-coordinate Fe(ii) center within a [3Fe-(μ3-S)] cluster that provides an accessible coordination site.
• Authors of publication: Lee, Yousoon; Abboud, Khalil A.; García-Serres, Ricardo; Murray, Leslie J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 59
• Pages of publication: 9295 - 9298
• a: 11.9958 ± 0.0006 Å
• b: 12.5852 ± 0.0007 Å
• c: 17.0913 ± 0.0009 Å
• α: 104.697 ± 0.001°
• β: 102.692 ± 0.001°
• γ: 91.2459 ± 0.001°
• Cell volume: 2426.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No