Information card for entry 4106545

Structure parameters

• Formula: C62 H54 Ni P4
• Calculated formula: C62 H54 Ni P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[Ni]1([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Design and Synthesis of Monofunctionalized, Water-Soluble Conjugated Polymers for Biosensing and Imaging Applications
• Authors of publication: Christopher A. Traina; Ronald C. Bakus II; Guillermo C. Bazan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12600 - 12607
• a: 21.936 ± 0.003 Å
• b: 19.036 ± 0.002 Å
• c: 24.287 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10142 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.16
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No