Information card for entry 2201222

Structure parameters

• Formula: C13 H14 N4 S
• Calculated formula: C13 H14 N4 S
• SMILES: S=C(NCc1cccnc1)NCc1cccnc1
• Title of publication: 1,3-Bis(3-pyridylmethyl)-2-thiourea
• Authors of publication: Lai, Chian Sing; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: o538 - o539
• a: 6.8629 ± 0.0004 Å
• b: 9.1707 ± 0.0005 Å
• c: 10.7176 ± 0.0006 Å
• α: 90°
• β: 108.048 ± 0.001°
• γ: 90°
• Cell volume: 641.35 ± 0.06 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes