Information card for entry 7037082

Structure parameters

• Formula: C11 H8 Cl N S
• Calculated formula: C11 H8 Cl N S
• SMILES: Clc1ncccc1Sc1ccccc1
• 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: 9.0933 ± 0.0003 Å
• b: 11.0308 ± 0.0004 Å
• c: 10.0368 ± 0.0004 Å
• α: 90°
• β: 94.676 ± 0.001°
• γ: 90°
• Cell volume: 1003.4 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No