Information card for entry 1515847

Structure parameters

• Formula: C16 H28 Br2 Fe N8
• Calculated formula: C16 H28 Br2 Fe N8
• SMILES: [Fe]12([N]3CCCNC=3C3NCCC[N]1=3)([N]1CCCNC=1C1NCCC[N]2=1)(Br)Br
• Title of publication: Ambient temperature anion-dependent spin state switching observed in “mostly low spin” heteroleptic iron(ii) diimine complexes
• Authors of publication: Ni, Zhaoping; McDaniel, Ashley M.; Shores, Matthew P.
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 5
• Pages of publication: 615
• a: 9.5341 ± 0.0006 Å
• b: 16.1645 ± 0.0012 Å
• c: 13.717 ± 0.0008 Å
• α: 90°
• β: 90.539 ± 0.004°
• γ: 90°
• Cell volume: 2113.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0845
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1574
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No