Information card for entry 7019336

Structure parameters

• Common name: Compound 12
• Formula: C13 H14 N4 O
• Calculated formula: C13 H14 N4 O
• SMILES: O=C(Nc1cncc(c1)C)Nc1cncc(c1)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: 8.3851 ± 0.0007 Å
• b: 11.5345 ± 0.0006 Å
• c: 12.4214 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1201.37 ± 0.15 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c 21 b
• Hall space group symbol: P -2bc -2c
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No