Information card for entry 7021987

Structure parameters

• Formula: C33 H36 N10 S5 U
• Calculated formula: C33 H36 N10 S5 U
• SMILES: [U]12([n]3c(c4[n]1cccc4)cccc3)([n]1ccccc1c1[n]2cccc1)(N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[N+](CC)(CC)(CC)CC
• Title of publication: Fingerprinting the oxidation state of U(iv) by emission spectroscopy.
• Authors of publication: Hashem, Emtithal; Lorusso, Giulia; Evangelisti, Marco; McCabe, Thomas; Schulzke, Carola; Platts, James A.; Baker, Robert J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 41
• Pages of publication: 14677 - 14680
• a: 14.2687 ± 0.0006 Å
• b: 18.5947 ± 0.0009 Å
• c: 15.3116 ± 0.0007 Å
• α: 90°
• β: 103.81 ± 0.002°
• γ: 90°
• Cell volume: 3945.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.042
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No