Information card for entry 7008476

Structure parameters

• Formula: C36 H40 Cl2 Cu N8 O14
• Calculated formula: C36 H40 Cl2 Cu N8 O14
• SMILES: C1(=[NH][Cu]2([N]3C(=O)C(c4ccccc4)(NC=3N1)c1ccccc1)[N]1C(=O)C(c3ccccc3)(NC=1NC(=[NH]2)OC)c1ccccc1)OC.[O-]Cl(=O)(=O)=O.OC.[O-]Cl(=O)(=O)=O.OC
• 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: 10.982 ± 0.002 Å
• b: 13.361 ± 0.003 Å
• c: 14.624 ± 0.003 Å
• α: 90°
• β: 105.488 ± 0.003°
• γ: 90°
• Cell volume: 2067.9 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No