Information card for entry 7239474

Structure parameters

• Common name: 8,20-Dithia-10,18-diamina-16,96,196-trimethyl-12,14-dioxo-1(1,3),9(2,4),19(4,2)-tripyrimidinacyclohexacosaphane
• Chemical name: 8,20-Dithia-10,18-diamina-16,96,196-trimethyl-12,14-dioxo-1(1,3),9(2,4),19(4,2)-tripyrimidinacyclohexacosaphane
• Formula: C34 H52 N8 O2 S2
• Calculated formula: C34 H52 N8 O2 S2
• Title of publication: Metal binding properties of pyrimidinophanes and their acyclic counterparts
• Authors of publication: Podyachev, Sergey N.; Semenov, Vyacheslav E.; Syakaev, Victor V.; Kashapova, Nadezda E.; Sudakova, Svetlana N.; Voronina, Julia K.; Mikhailov, Anatoly S.; Voloshina, Alexandra D.; Reznik, Vladimir S.; Konovalov, Alexander I.
• Journal of publication: RSC Advances
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 20
• Pages of publication: 10228
• a: 7.3468 ± 0.0013 Å
• b: 19.924 ± 0.004 Å
• c: 13.152 ± 0.002 Å
• α: 90°
• β: 100.454 ± 0.002°
• γ: 90°
• Cell volume: 1893.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1772
• Residual factor for significantly intense reflections: 0.0705
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No