Information card for entry 7046228

Structure parameters

• Formula: C78 H80 Cr2 Fe3 N42 O13
• Calculated formula: C78 H54 Cr2 Fe3 N42 O13
• Title of publication: Unravelling the spin-state of solvated [Fe(bpp)₂]²⁺ spin-crossover complexes: structure-function relationship.
• Authors of publication: Giménez-López, Maria Del Carmen; Clemente-León, Miguel; Giménez-Saiz, Carlos
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 31
• Pages of publication: 10453 - 10462
• a: 18.4284 ± 0.0003 Å
• b: 24.2368 ± 0.0005 Å
• c: 23.7068 ± 0.0004 Å
• α: 90°
• β: 110.995 ± 0.0011°
• γ: 90°
• Cell volume: 9885.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1135
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1825
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No