Information card for entry 7202141

Structure parameters

• Common name: para-sulfonatocalix(4)arene Chlorhexidine
• Chemical name: para-sulfonatocalix[4]arene Chlorhexidine
• Formula: C53 H77 Cl2 N10 O25 S4
• Calculated formula: C50 H65 Cl2 N10 O22 S4
• 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: 15.326 ± 0.0005 Å
• b: 15.982 ± 0.0005 Å
• c: 16.135 ± 0.0004 Å
• α: 65.687 ± 0.002°
• β: 77.18 ± 0.002°
• γ: 64.427 ± 0.001°
• Cell volume: 3244.08 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0803
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No