Information card for entry 7008482

Structure parameters

• Formula: C38 H42 Cu N8 O6 S2
• Calculated formula: C38 H42 Cu N8 O6 S2
• SMILES: [Cu]12([NH]=C(N=C3N2C(=O)C(N3)(c2ccccc2)c2ccccc2)OC)N2C(=O)C(NC2=NC(=[NH]1)OC)(c1ccccc1)c1ccccc1.S(=O)(C)C.S(=O)(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: 15.8052 ± 0.0009 Å
• b: 16.17 ± 0.001 Å
• c: 16.6035 ± 0.001 Å
• α: 90°
• β: 111.955 ± 0.003°
• γ: 90°
• Cell volume: 3935.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No