Information card for entry 7019334

Structure parameters

• Formula: C13 H14 N4 O
• Calculated formula: C13 H14 N4 O
• SMILES: O=C(Nc1c(nccc1)C)Nc1c(nccc1)C
• Title of publication: Equipping metallo-supramolecular macrocycles with functional groups: assemblies of pyridine-substituted urea ligands.
• Authors of publication: Troff, Ralf W.; Hovorka, Rainer; Weilandt, Torsten; Lützen, Arne; Cetina, Mario; Nieger, Martin; Lentz, Dieter; Rissanen, Kari; Schalley, Christoph A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 27
• Pages of publication: 8410 - 8420
• a: 12.0896 ± 0.0002 Å
• b: 4.5931 ± 0.0001 Å
• c: 21.5276 ± 0.0005 Å
• α: 90°
• β: 96.92 ± 0.001°
• γ: 90°
• Cell volume: 1186.69 ± 0.04 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No