Information card for entry 1515850

Structure parameters

• Formula: C76 H76 B2 Fe N10
• Calculated formula: C76 H76 B2 Fe N10
• SMILES: C1CC[N]2=C(N1)C1=[N]([Fe]342([N]2=C(C5=[N]3CCCN5)NCCC2)[n]2cccc3c2c2[n]4cccc2cc3)CCCN1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](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: 45.6638 ± 0.0008 Å
• b: 12.6323 ± 0.0002 Å
• c: 24.6196 ± 0.0004 Å
• α: 90°
• β: 98.831 ± 0.001°
• γ: 90°
• Cell volume: 14033.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1542
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No