Information card for entry 4518512

Structure parameters

• Formula: C31 H38 Cl2 F6 Fe N8 O8 S2
• Calculated formula: C31 H38 Cl2 F6 Fe N8 O8 S2
• Title of publication: Selective Electrocatalytic CO2 Reduction to CO by an NHC-Based Organometallic Heme Analogue
• Authors of publication: Massie, Allyssa A.; Schremmer, Claudia; Rüter, Isabelle; Dechert, Sebastian; Siewert, Inke; Meyer, Franc
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 3257 - 3267
• a: 13.5494 ± 0.0005 Å
• b: 14.2148 ± 0.0003 Å
• c: 23.1891 ± 0.0008 Å
• α: 90°
• β: 90.538 ± 0.003°
• γ: 90°
• Cell volume: 4466.1 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1578
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No