Information card for entry 1515849

Structure parameters

• Formula: C74 H76 B2 Fe N10
• Calculated formula: C74 H76 B2 Fe N10
• SMILES: [Fe]123([N]4CCCNC=4C4NCCC[N]1=4)([N]1CCCNC=1C1NCCC[N]2=1)[n]1ccccc1c1cccc[n]31.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 13.04 ± 0.003 Å
• b: 13.169 ± 0.003 Å
• c: 22.292 ± 0.005 Å
• α: 76.65 ± 0.03°
• β: 79.24 ± 0.03°
• γ: 60.99 ± 0.03°
• Cell volume: 3244.7 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.1831
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No