Information card for entry 7211746

Structure parameters

• Formula: C27 H24 Cd Cl F4 N13 O6 S
• Calculated formula: C27 H24 Cd Cl F4 N13 O6 S
• Title of publication: Thiocyanate-induced conformational transformation of a flexible fluconazole ligand in Cd(II) coordination polymers
• Authors of publication: Ling, Yun; Zhang, Lei; Li, Jing; Fan, Shuan-Shi; Du, Miao
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 604
• a: 10.6019 ± 0.0009 Å
• b: 12.0311 ± 0.0011 Å
• c: 14.5296 ± 0.0012 Å
• α: 87.735 ± 0.002°
• β: 77.347 ± 0.002°
• γ: 75.328 ± 0.002°
• Cell volume: 1749.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No