Information card for entry 7017992

Structure parameters

• Formula: C101 H63 Cl2 Cu2 N9 O12 S4
• Calculated formula: C101 H63 Cl2 Cu2 N9 O12 S4
• SMILES: [Cu]1234[Cu]56([n]7c(c8[n]2c(c2scc([n]12)c1ccc2ccc9cccc%10ccc1c2c9%10)ccc8)cccc7c1scc([n]51)c1ccc2ccc5cccc7ccc1c2c57)[n]1c(c2[n]4c(c4scc([n]34)c3ccc4ccc5cccc7ccc3c4c57)ccc2)cccc1c1scc([n]61)c1ccc2ccc3cccc4ccc1c2c34.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O(CC)C(=O)C.N(=O)(=O)C
• Title of publication: Probing solution behaviour of metallosupramolecular complexes using pyrene fluorescence.
• Authors of publication: Cox, Nicola M.; Harding, Lindsay P.; Jones, Jennifer E.; Pope, Simon J. A.; Rice, Craig R.; Adams, Harry
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 5
• Pages of publication: 1568 - 1573
• a: 15.462 ± 0.002 Å
• b: 33.213 ± 0.005 Å
• c: 16.066 ± 0.002 Å
• α: 90°
• β: 98.734 ± 0.002°
• γ: 90°
• Cell volume: 8154.9 ± 1.9 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No