Information card for entry 7126426

Structure parameters

• Formula: C64 H54 Fe3 N12 O2
• Calculated formula: C64 H54 Fe3 N12 O2
• Title of publication: Kinetic versus thermodynamic metalation enables synthesis of isostructural homo- and heterometallic trinuclear clusters.
• Authors of publication: Hyun, Sung-Min; Upadhyay, Apoorva; Das, Anuvab; Burns, Corey P.; Sung, Siyoung; Beaty, Jeremy D.; Bhuvanesh, Nattamai; Nippe, Michael; Powers, David C.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 44
• Pages of publication: 5893 - 5896
• a: 11.719 ± 0.007 Å
• b: 22.281 ± 0.013 Å
• c: 20.337 ± 0.012 Å
• α: 90°
• β: 91.485 ± 0.008°
• γ: 90°
• Cell volume: 5308 ± 5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.1457
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No