Information card for entry 1573877

Structure parameters

• Chemical name: Co(II)-meso-tetraphenylporphyrin
• Formula: C44 H28 Co N4
• Calculated formula: C44 H28 Co N4
• SMILES: c1(ccccc1)C1=c2[n]3c(C(=c4n5c(=C(c6ccccc6)c6[n]7c(=C(c8ccccc8)c8n(c1cc8)[Co]357)cc6)cc4)c1ccccc1)cc2
• Title of publication: Accounting for electron-beam-induced warping of molecular nanocrystals in MicroED structure determination.
• Authors of publication: Vlahakis, Niko; Clauss, Arden; Rodriguez, Jose A.
• Journal of publication: IUCrJ
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 2
• a: 9.6 ± 0.002 Å
• b: 13.145 ± 0.002 Å
• c: 13.28 ± 0.006 Å
• α: 79.53 ± 0.01°
• β: 71.78 ± 0.01°
• γ: 69.39 ± 0.01°
• Cell volume: 1485.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.188
• Residual factor for significantly intense reflections: 0.1612
• Weighted residual factors for significantly intense reflections: 0.4325
• Weighted residual factors for all reflections included in the refinement: 0.452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.589
• Diffraction radiation wavelength: 0.01969 Å
• Diffraction radiation type: Electron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No