Information card for entry 7001762

Structure parameters

• Formula: C28 H25 B Cu N2 P S2
• Calculated formula: C28 H25 B Cu N2 P S2
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)Sc3[n](cccc3)[BH]([n]3c(S1)cccc3)[H]2
• Title of publication: A new family of flexible scorpionate ligands based on 2-mercaptopyridine
• Authors of publication: Dyson, Gavin; Hamilton, Alex; Mitchell, Byron; Owen, Gareth R.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 31
• Pages of publication: 6120
• a: 14.8949 ± 0.0007 Å
• b: 8.9263 ± 0.0004 Å
• c: 19.1954 ± 0.0008 Å
• α: 90°
• β: 92.75 ± 0.002°
• γ: 90°
• Cell volume: 2549.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No