Information card for entry 4310890

Structure parameters

• Formula: C62 H62 O4 P2
• Calculated formula: C62 H62 O4 P2
• SMILES: P(CCOc1c2Cc3c(c(ccc3)Cc3cccc(Cc4c(c(ccc4)Cc1ccc2)OCCC)c3OCCP(c1ccccc1)c1ccccc1)OCCC)(c1ccccc1)c1ccccc1
• Title of publication: Metallic Macrocycle with a 1,3-Alternate Calix[4]arene Phosphorus Ligand
• Authors of publication: Sanghoon Kim; Jong Seung Kim; Ok Jae Shon; Shim Sung Lee; Ki-Min Park; Sang Ook Kang; Jaejung Ko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2906 - 2913
• a: 20.0299 ± 0.0018 Å
• b: 16.2113 ± 0.0015 Å
• c: 18.4857 ± 0.0016 Å
• α: 90°
• β: 120.196 ± 0.002°
• γ: 90°
• Cell volume: 5188 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1921
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No