Information card for entry 7008480

Structure parameters

• Formula: C11 H20 Cl2 Cu N6 O9 S
• Calculated formula: C11 H20 Cl2 Cu N6 O9 S
• SMILES: [Cu]123[N](=C(NC(=[NH]2)OC)NC)CC[S]1Cc1[n]3c[nH]c1C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 11.694 ± 0.0013 Å
• b: 7.372 ± 0.0008 Å
• c: 23.655 ± 0.003 Å
• α: 90°
• β: 94.63 ± 0.002°
• γ: 90°
• Cell volume: 2032.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No