Information card for entry 7006172

Structure parameters

• Formula: C48 H54 Cu N2 O2 P3 S2
• Calculated formula: C48 H54 Cu N2 O2 P3 S2
• SMILES: [Cu]1([S]=P(N=C(S1)N1CCCCC1)(OC(C)C)OC(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Complexes of N-thiophosphorylthioureas (HL) with copper(I). Crystal structures of [Cu3L3] and [Cu(PPh3)2L] chelates.
• Authors of publication: Sokolov, Felix D.; Babashkina, Maria G.; Safin, Damir A.; Rakhmatullin, Aydar I.; Fayon, Franck; Zabirov, Nail G.; Bolte, Michael; Brusko, Vasiliy V.; Galezowska, Joanna; Kozlowski, Henryk
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 41
• Pages of publication: 4693 - 4700
• a: 12.9095 ± 0.0007 Å
• b: 21.2619 ± 0.0008 Å
• c: 17.5378 ± 0.0009 Å
• α: 90°
• β: 109.403 ± 0.004°
• γ: 90°
• Cell volume: 4540.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No