Information card for entry 7708754

Structure parameters

• Formula: C64 H66 Fe N4 P
• Calculated formula: C64 H66 Fe N4 P
• Title of publication: Macrocycle- and metal-centered reduction of metal tetraphenylporphyrins where the metal is copper(II), nickel(II) and iron(II).
• Authors of publication: Nazarov, Dmitry I.; Andronov, Mikhail G.; Kuzmin, Aleksey V.; Khasanov, Salavat S.; Yudanova, Evgeniya I.; Shestakov, Alexander F.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 43
• Pages of publication: 15620 - 15632
• a: 12.9989 ± 0.0013 Å
• b: 17.5588 ± 0.0012 Å
• c: 27.87 ± 0.003 Å
• α: 90°
• β: 126.986 ± 0.016°
• γ: 90°
• Cell volume: 5081.2 ± 1.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.1925
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No