Information card for entry 7008478

Structure parameters

• Formula: C40 H48 Cu N10 O4 S2
• Calculated formula: C40 H48 Cu N10 O4 S2
• SMILES: C1(=O)C(c2ccccc2)(NC2=[N]1[Cu]1(NC(=N2)N(C)C)[N]2C(=O)C(c3ccccc3)(NC=2N=C(N1)N(C)C)c1ccccc1)c1ccccc1.O=S(C)C.O=S(C)C
• Title of publication: Towards a system for the systematic structural study of intermolecular interactions in crystals of transition metal complexes.
• Authors of publication: Bishop, Michael M.; Lindoy, Leonard F.; Parkin, Andrew; Turner, Peter
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 15
• Pages of publication: 2563 - 2571
• a: 9.992 ± 0.003 Å
• b: 10.823 ± 0.003 Å
• c: 11.164 ± 0.003 Å
• α: 74.218 ± 0.004°
• β: 71.368 ± 0.004°
• γ: 66.793 ± 0.004°
• Cell volume: 1036.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0418
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.197
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No