Information card for entry 7131898

Structure parameters

• Formula: C40 H44 N4 Ni O5
• Calculated formula: C40 H44 N4 Ni O5
• Title of publication: Metal-mediated tunability of MOF-based optical modulator
• Authors of publication: Milichko, Valentin; Kulachenkov, Nikita; Orlioglo, Bogdan; Vasilyev, Evgene S.; Povarov, Svyatoslav; Agafontsev, Alexander; Bachinin, Semen; Shipilovskikh, Sergei; Lunev, Artem; Samsonenko, Denis G.; Fedin, Vladimir P.; Kovalenko, Konstantin A.
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 13.5294 ± 0.0006 Å
• b: 9.2669 ± 0.0003 Å
• c: 28.7704 ± 0.0012 Å
• α: 90°
• β: 95.68 ± 0.004°
• γ: 90°
• Cell volume: 3589.4 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No