Information card for entry 1512648

Structure parameters

• Formula: C6 H6 N2 O2 S
• Calculated formula: C6 H6 N2 O2 S
• SMILES: c1cc(c(C(=O)N)s1)/C=N/O
• Title of publication: Complexes of thiophene-2,3-dicarboxaldehyde bis(oxime) (2,3BTCOH2) with nickel(II) and copper(II): Synthesis, characterization, crystal structure of 2,3BTCOH2. Rearrangement reaction with nickel(II) bromide
• Authors of publication: Kusai Alomar; Vincent Gaumet; Magali Allain; Pascal Richomme; Gilles Bouet
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2012
• Journal volume: 392
• Pages of publication: 433 - 439
• a: 4.9593 ± 0.0003 Å
• b: 5.8203 ± 0.0005 Å
• c: 12.9937 ± 0.0007 Å
• α: 84.979 ± 0.004°
• β: 86.753 ± 0.005°
• γ: 84.647 ± 0.006°
• Cell volume: 371.54 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0534
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No