Information card for entry 7708756

Structure parameters

• Formula: C69 H72 Cs N6 Ni O6
• Calculated formula: C69 H72 Cs N6 Ni O6
• SMILES: [Cs]12345[O]6CC[N]74CCOCCOCC[N]5(CC[O]1CC6)CC[O]3CC[O]2CC7.n12[Ni]34[n]5c6C(=c7n4c(=C(c4[n]3c(=C(c2ccc1C(=c5cc6)c1ccccc1)c1ccccc1)cc4)c1ccccc1)cc7)c1ccccc1.c1(ccccc1)C
• 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: 13.128 ± 0.0001 Å
• b: 16.775 ± 0.0001 Å
• c: 27.6823 ± 0.0003 Å
• α: 90°
• β: 102.25 ± 0.001°
• γ: 90°
• Cell volume: 5957.45 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No