Information card for entry 7102603

Structure parameters

• Common name: calix(4)arene dihydroxyphosphonic acid phenanthroline
• Formula: C40 H40 N2 O13 P2
• Calculated formula: C40 H40 N2 O13 P2
• SMILES: P(=O)(Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(OP(=O)(O)O)c(ccc1)Cc1c(O)c(ccc1)C2)([O-])O.c1ccc2c([nH+]1)c1c(cccn1)cc2.O.O.O
• Title of publication: Solid-state caging of 1,10-phenanthroline pi-pi stacked dimers by calix[4]arene dihydroxyphosphonic acid.
• Authors of publication: Lazar, Adina N; Navaza, Alda; Coleman, Anthony W
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 9
• Pages of publication: 1052 - 1053
• a: 36.833 ± 0.007 Å
• b: 10.774 ± 0.002 Å
• c: 22.352 ± 0.005 Å
• α: 90°
• β: 120.82 ± 0.03°
• γ: 90°
• Cell volume: 7618 ± 4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No