Information card for entry 7250589

Structure parameters

• Formula: C6 H6 Fe N6 Na2 O3
• Calculated formula: C6 H6 Fe N6 Na2 O3
• Title of publication: Controlled microcrystallization for in situ photocrystallography: optimizing crystal size and habit
• Authors of publication: Lewis, Sam G.; Coulson, Ben A.; Harris, Kenneth D. M.; Warren, Anna J.; Warren, Mark R.; Hatcher, Lauren E.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 29
• Pages of publication: 4965 - 4975
• a: 12.937 ± 0.0004 Å
• b: 7.8904 ± 0.0002 Å
• c: 24.4181 ± 0.0009 Å
• α: 90°
• β: 104.462 ± 0.004°
• γ: 90°
• Cell volume: 2413.57 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No