Information card for entry 1564912

Structure parameters

• Formula: C33 H33 B F4 Fe3 N3 O16
• Calculated formula: C33 H24 B0.9999 F3.9996 Fe3 N3 O16
• Title of publication: Exploring and expanding the Fe-terephthalate metal-organic framework phase space by coordination and oxidation modulation.
• Authors of publication: Bara, Dominic; Meekel, Emily G.; Pakamorė, Ignas; Wilson, Claire; Ling, Sanliang; Forgan, Ross S.
• Journal of publication: Materials horizons
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 3377 - 3386
• a: 12.6391 ± 0.0008 Å
• b: 12.6391 ± 0.0008 Å
• c: 18.3551 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2539.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 190
• Hermann-Mauguin space group symbol: P -6 2 c
• Hall space group symbol: P -6c -2c
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.181
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No