Information card for entry 1515848

Structure parameters

• Formula: C73 H80 B2 Fe N10
• Calculated formula: C73 H80 B2 Fe N10
• SMILES: c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.CC([N]1=Cc2[n]([Fe]341([N]1=C(C5=[N]4CCCN5)NCCC1)[N]1=C(C4=[N]3CCCN4)NCCC1)cccc2)C
• 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: 13.1775 ± 0.0003 Å
• b: 13.2415 ± 0.0003 Å
• c: 18.3584 ± 0.0004 Å
• α: 93.46 ± 0.001°
• β: 97.33 ± 0.001°
• γ: 90.471 ± 0.001°
• Cell volume: 3170.97 ± 0.12 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: 0.0983
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1735
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No