Information card for entry 7002397

Structure parameters

• Formula: C26 H26 Br Cu N4 O S2
• Calculated formula: C26 H26 Br Cu N4 O S2
• SMILES: [Cu](Br)([S]=C(Nc1ccccc1)Nc1ccccc1)[S]=C(Nc1ccccc1)Nc1ccccc1.O
• Title of publication: Spectroscopy and structures of two complete families, one mononuclear, the other binuclear, of 1 : 2 CuX : dptu stoichiometry (X = Cl, Br, I; ‘dptu’ = N,N′-diphenylthiourea)
• Authors of publication: Bowmaker, Graham A.; Chaichit, Narongsak; Hanna, John V.; Pakawatchai, Chaveng; Skelton, Brian W.; White, Allan H.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 39
• Pages of publication: 8308 - 8316
• a: 9.4378 ± 0.0005 Å
• b: 12.1456 ± 0.0006 Å
• c: 12.6684 ± 0.0004 Å
• α: 90.047 ± 0.003°
• β: 73.966 ± 0.003°
• γ: 69.386 ± 0.004°
• Cell volume: 1298.51 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0638
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No