Information card for entry 7128103

Structure parameters

• Formula: C36 H30 Fe2 K2 N12 O4
• Calculated formula: C36 H30 Fe2 K2 N12 O4
• Title of publication: Evidence for a lowest energy ³MLCT excited state in [Fe(tpy)(CN)₃]<sup/>.
• Authors of publication: Vittardi, Sebastian B.; Magar, Rajani Thapa; Schrage, Briana R.; Ziegler, Christopher J.; Jakubikova, Elena; Rack, Jeffrey J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 38
• Pages of publication: 4658 - 4661
• a: 10.1464 ± 0.0006 Å
• b: 13.158 ± 0.0009 Å
• c: 14.54 ± 0.0011 Å
• α: 77.1 ± 0.003°
• β: 79.36 ± 0.003°
• γ: 79.807 ± 0.003°
• Cell volume: 1840.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0284
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No