Information card for entry 7243951

Structure parameters

• Formula: C42 H28 Fe N10
• Calculated formula: C42 H28 Fe N10
• Title of publication: Structure determination of small molecule compounds by an electron diffractometer for 3D ED/MicroED
• Authors of publication: Ito, Sho; White, Fraser J.; Okunishi, Eiji; Aoyama, Yoshitaka; Yamano, Akihito; Sato, Hiroyasu; Ferrara, Joseph D.; Jasnowski, Michał; Meyer, Mathias
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 48
• Pages of publication: 8622 - 8630
• a: 9.25 ± 0.12 Å
• b: 19.99 ± 0.19 Å
• c: 9.66 ± 0.1 Å
• α: 90°
• β: 111.6 ± 0.8°
• γ: 90°
• Cell volume: 1661 ± 3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1773
• Residual factor for significantly intense reflections: 0.1659
• Weighted residual factors for significantly intense reflections: 0.3547
• Weighted residual factors for all reflections included in the refinement: 0.3604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation probe: electron
• Diffraction radiation wavelength: 0.0251 Å
• Diffraction radiation type: 200keVelectrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No