Information card for entry 7101871

Structure parameters

• Formula: C29 H34 Cl N5 O2
• Calculated formula: C29 H34 Cl N5 O2
• SMILES: CCCCc1ccc(cc1)NC(=O)c1cccc(C(=O)NCc2[nH+]ccn2C)n1.Cc1ccccc1.[Cl-]
• Title of publication: Conformational control of HCl co-transporter: imidazole functionalised isophthalamide vs. 2,6-dicarboxamidopyridine.
• Authors of publication: Gale, Philip A; Garric, Joachim; Light, Mark E; McNally, Beth A; Smith, Bradley D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 17
• Pages of publication: 1736 - 1738
• a: 7.3811 ± 0.0003 Å
• b: 12.132 ± 0.0004 Å
• c: 17.4317 ± 0.0007 Å
• α: 76 ± 0.002°
• β: 85.986 ± 0.002°
• γ: 85.254 ± 0.002°
• Cell volume: 1507.39 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.157
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No