Information card for entry 7225358

Structure parameters

• Formula: C13 H13 Cl2 Cu N3 O S
• Calculated formula: C13 H13 Cl2 Cu N3 O S
• SMILES: [Cu]1(Cl)(Cl)[O]=C(Nc2cc(SC)ccc2)Nc2[n]1cccc2
• Title of publication: Anion hydrogen bonding from a ‘revealed’ urea ligand
• Authors of publication: Qureshi, Naseem; Yufit, Dmitri S.; Steed, Kirsty M.; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 28
• Pages of publication: 5333
• a: 7.768 ± 0.0016 Å
• b: 9.1578 ± 0.0018 Å
• c: 10.466 ± 0.002 Å
• α: 90.77 ± 0.03°
• β: 98.75 ± 0.03°
• γ: 95.52 ± 0.03°
• Cell volume: 732.2 ± 0.3 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0864
• Weighted residual factors for significantly intense reflections: 0.2365
• Weighted residual factors for all reflections included in the refinement: 0.2519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No