Information card for entry 7030332

Structure parameters

• Formula: C79 H79 B2 Fe N9 O3
• Calculated formula: C79 H79 B2 Fe N9 O3
• Title of publication: Anion dependence in the spin-crossover properties of a Fe(II) podand complex.
• Authors of publication: Klug, Christina M.; McDaniel, Ashley M.; Fiedler, Stephanie R.; Schulte, Kelsey A.; Newell, Brian S.; Shores, Matthew P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 40
• Pages of publication: 12577 - 12585
• a: 13.8564 ± 0.0005 Å
• b: 13.9397 ± 0.0005 Å
• c: 17.9453 ± 0.0006 Å
• α: 94.418 ± 0.002°
• β: 103.112 ± 0.002°
• γ: 100.035 ± 0.002°
• Cell volume: 3299.5 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0823
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1124
• 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