Information card for entry 7212723

Structure parameters

• Formula: C29 H26 Br2 Cl Cu N7 S2
• Calculated formula: C29 H26 Br2 Cl Cu N7 S2
• SMILES: [Cu]1(Br)(Br)[n]2c(cccc2)CN(c2nc(nc(Cl)n2)N(c2c(SC)cccc2)Cc2[n]1cccc2)c1c(SC)cccc1
• Title of publication: Proficiency of the electron-deficient 1,3,5-triazine ring to generate anion‒π and lone pair‒π interactions
• Authors of publication: Costa, José Sánchez; Castro, Adriana Gonzalez; Pievo, Roberta; Roubeau, Olivier; Modec, Barbara; Kozlevčar, Bojan; Teat, Simon J.; Gamez, Patrick; Reedijk, Jan
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3057
• a: 11.469 ± 0.002 Å
• b: 11.969 ± 0.002 Å
• c: 13.097 ± 0.003 Å
• α: 94.36 ± 0.03°
• β: 102.67 ± 0.03°
• γ: 95.74 ± 0.03°
• Cell volume: 1736.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No