Information card for entry 7205802

Structure parameters

• Formula: C19 H28 Cl6 N2 O7
• Calculated formula: C19 H28 Cl6 N2 O7
• SMILES: C1COCCOCCOCCOCCOc2ccc(cc2O1)C(=O)NN.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: A new hydrogen bonding motif involved in self-recognition in the solid state by functionalised macrocycles
• Authors of publication: Brelot, Lydia; Cao, Xiao-yu; Harrowfield, Jack; Lehn, Jean-Marie; Rissanen, Kari; Russo, Luca
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 2346
• a: 10.1087 ± 0.0006 Å
• b: 10.8879 ± 0.0004 Å
• c: 14.367 ± 0.001 Å
• α: 98.432 ± 0.003°
• β: 94.188 ± 0.003°
• γ: 116.888 ± 0.003°
• Cell volume: 1377.57 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1152
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1637
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No