Information card for entry 7113114

Structure parameters

• Common name: Amidoisocytosine
• Formula: C51 H50 Cl6 N12 O8
• Calculated formula: C51 H50 Cl6 N12 O8
• Title of publication: Conformer independent heterodimerisation of linear arrays using three hydrogen bonds
• Authors of publication: McGhee, Andrea M.; Kilner, Colin; Wilson, Andrew J.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2008
• Journal issue: 3
• Pages of publication: 344 - 346
• a: 10.5748 ± 0.0002 Å
• b: 11.2109 ± 0.0002 Å
• c: 11.8373 ± 0.0003 Å
• α: 101.737 ± 0.0008°
• β: 100.6 ± 0.0008°
• γ: 96.114 ± 0.0013°
• Cell volume: 1335.37 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1071
• Residual factor for significantly intense reflections: 0.0799
• Weighted residual factors for significantly intense reflections: 0.2069
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7102819
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No