Information card for entry 7004897

Structure parameters

• Formula: C42 H58 Cl2 Fe2 N20 O8.5
• Calculated formula: C42 H58 Cl2 Fe2 N20 O8.5
• Title of publication: Synthesis and characterization of a spin crossover iron(II)-iron(III) mixed valence supramolecular pseudo-dimer exhibiting chiral recognition, hydrogen bonding, and pi-pi interactions.
• Authors of publication: Brewer, Cynthia T.; Brewer, Greg; Butcher, Ray J.; Carpenter, Everett E.; Schmiedekamp, Ann M.; Viragh, Carol
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 3
• Pages of publication: 295 - 298
• a: 19.553 ± 0.002 Å
• b: 12.2348 ± 0.0014 Å
• c: 21.783 ± 0.003 Å
• α: 90°
• β: 90.548 ± 0.002°
• γ: 90°
• Cell volume: 5210.8 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1485
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No