Information card for entry 7225363

Structure parameters

• Formula: C26 H26 Br2 Cu N6 O2 S2
• Calculated formula: C26 H26 Br2 Cu N6 O2 S2
• SMILES: [Cu]12([n]3c(NC(Nc4cc(ccc4)SC)=[O]1)cccc3)([n]1c(NC(Nc3cc(ccc3)SC)=[O]2)cccc1)(Br)Br
• 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: 7.8394 ± 0.0016 Å
• b: 8.192 ± 0.0016 Å
• c: 12.372 ± 0.003 Å
• α: 104.4 ± 0.03°
• β: 92.42 ± 0.03°
• γ: 116.28 ± 0.03°
• Cell volume: 679.3 ± 0.4 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: 0.0337
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No