Information card for entry 1549447

Structure parameters

• Common name: DTLM
• Formula: C9 H11 N5 O S2
• Calculated formula: C9 H11 N5 O S2
• SMILES: S=C1Nc2nccnc2C(=S)N1.N(C=O)(C)C
• Title of publication: XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N'-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability.
• Authors of publication: Illán-Cabeza, Nuria A; Peña-Ruiz, Tomás; Moreno-Carretero, Miguel N
• Journal of publication: Journal of molecular modeling
• Year of publication: 2012
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 815 - 824
• a: 26.673 ± 0.005 Å
• b: 5.3966 ± 0.0011 Å
• c: 16.522 ± 0.003 Å
• α: 90°
• β: 95.49 ± 0.03°
• γ: 90°
• Cell volume: 2367.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0657
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No