Information card for entry 7030328

Structure parameters

• Formula: C27 H33 Fe I2 N7 O3
• Calculated formula: C27 H33 Fe I2 N7 O3
• SMILES: [Fe]12345[N](CCN(CC[N]2=Cc2[n]3c(ccc2)CO)CC[N]4=Cc2[n]5c(ccc2)CO)=Cc2[n]1c(ccc2)CO.[I-].[I-]
• 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: 11.3371 ± 0.0004 Å
• b: 19.1168 ± 0.0006 Å
• c: 28.6754 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6214.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0505
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No