Information card for entry 7202143

Structure parameters

• Common name: calix(4)arene dihydroxyphosphonic acid Chlorhexidine
• Chemical name: calix[4]arene dihydroxyphosphonic acid Chlorhexidine
• Formula: C168 H230 Cl4 K4 N20 O69 P8
• Calculated formula: C168 H190 Cl4 K4 N20 O69 P8
• Title of publication: Solid state structures of the complexes between the antiseptic chlorhexidine and three anionic derivatives of calix[4]arene
• Authors of publication: Dupont, Nathalie; Lazar, Adina N.; Perret, Florent; Danylyuk, Oksana; Suwinska, Kinga; Navaza, Alda; Coleman, Anthony W.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 975
• a: 26.444 ± 0.0013 Å
• b: 13.126 ± 0.0016 Å
• c: 31.572 ± 0.003 Å
• α: 90 ± 0.005°
• β: 109.506 ± 0.006°
• γ: 90 ± 0.006°
• Cell volume: 10329.8 ± 1.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1038
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No