Information card for entry 7017991

Structure parameters

• Formula: C49 H29 Cd Cl2 N5 O10 S2
• Calculated formula: C49 H29 Cd Cl2 N5 O10 S2
• SMILES: [Cd]123(OCl(=O)(=O)=O)(OCl(=O)(=O)=O)[n]4c(cccc4c4[n]2c(ccc4)c2scc([n]12)c1ccc2c4c5c(cccc5cc2)ccc14)c1scc([n]31)c1ccc2c3c1ccc1c3c(ccc1)cc2.O=N(=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: 20.2402 ± 0.0008 Å
• b: 10.3881 ± 0.0004 Å
• c: 20.5791 ± 0.0007 Å
• α: 90°
• β: 101.465 ± 0.001°
• γ: 90°
• Cell volume: 4240.6 ± 0.3 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No