Information card for entry 2300390

Structure parameters

• Formula: C33 H33 N3 O6 Pd S3
• Calculated formula: C33 H33 N3 O6 Pd S3
• SMILES: C1[C]2#[C]3[Pd]4562[C](CN(C3)S(=O)(=O)c2ccc(C)cc2)#[C]4CN(C[C]5#[C]6CN1S(=O)(=O)c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1
• Title of publication: Focusing optics for molybdenum radiation: a bright laboratory source for small-molecule crystallography
• Authors of publication: Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2004
• Journal volume: 37
• Journal issue: 6
• Pages of publication: 988
• a: 8.5467 ± 0.0004 Å
• b: 10.4343 ± 0.0006 Å
• c: 35.4794 ± 0.0017 Å
• α: 90°
• β: 94.325 ± 0.003°
• γ: 90°
• Cell volume: 3155 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1382
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No