Information card for entry 7202142

Structure parameters

• Common name: calix(4)arene dimethoxycarboxylic acid Chlorhexidine
• Chemical name: calix[4]arene dimethoxycarboxylic acid Chlorhexidine
• Formula: C54 H60 Cl2 N10 O9
• Calculated formula: C54 H60 Cl2 N10 O9
• 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: 10.104 ± 0.002 Å
• b: 14.629 ± 0.003 Å
• c: 19.376 ± 0.004 Å
• α: 69.71 ± 0.03°
• β: 87.37 ± 0.03°
• γ: 85.17 ± 0.03°
• Cell volume: 2676.3 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2945
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.2504
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No