Information card for entry 7062878

Structure parameters

• Formula: C108 H148 Cl4 K2 Mn3 N10 O24
• Calculated formula: C108 H148 Cl4 K2 Mn3 N10 O24
• SMILES: [n]12c3c4[n](c5ccccc5[n]5c4c4[n](c6ccccc6[n]6c4c3[n](c3ccccc13)[Mn]136(OC(=CC(C)=[O]1)C)[O]=C(C)C=C(C)O3)[Mn]135([O]=C(C)C=C(O1)C)[O]=C(C)C=C(O3)C)[Mn]132([O]=C(C)C=C(O1)C)OC(=CC(=[O]3)C)C.[K]1234567[N]89CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC8)CC[O]7CC[O]6CC9.[K]12345678[N]9%10CC[O]2CC[O]3CC[N]1(CC[O]5CC[O]4CC9)CC[O]7CC[O]6[CH2]8C%10.Clc1c(Cl)cccc1.Clc1c(Cl)cccc1.CCCCCC
• Title of publication: Manganese(ii) complexes of hexaazatrinaphthylene and hexaazatrianthracene: synthesis, structure and properties
• Authors of publication: Mikhailenko, Maxim V.; Ivanov, Vladislav V.; Faraonov, Maxim A.; Kuzmin, Aleksey V.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Konarev, Dmitri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 48
• Pages of publication: 22339 - 22349
• a: 16.5169 ± 0.0007 Å
• b: 30.5496 ± 0.0012 Å
• c: 24.4406 ± 0.001 Å
• α: 90°
• β: 105.726 ± 0.004°
• γ: 90°
• Cell volume: 11870.7 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.2361
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No