Information card for entry 7037083

Structure parameters

• Formula: C11 H7 Cl2 N S
• Calculated formula: C11 H7 Cl2 N S
• SMILES: Clc1c(Cl)nccc1Sc1ccccc1
• Title of publication: Extending motifs in lithiocuprate chemistry: unexpected structural diversity in thiocyanate complexes.
• Authors of publication: Peel, Andrew J.; Hedidi, Madani; Bentabed-Ababsa, Ghenia; Roisnel, Thierry; Mongin, Florence; Wheatley, Andrew E. H.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6094 - 6104
• a: 7.4916 ± 0.0007 Å
• b: 8.4263 ± 0.0009 Å
• c: 8.7496 ± 0.0009 Å
• α: 90°
• β: 93.708 ± 0.004°
• γ: 90°
• Cell volume: 551.18 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No