Information card for entry 4102062

Structure parameters

• Formula: C42 H42 F12 N6 O2 P2
• Calculated formula: C42 H42 F12 N6 O2 P2
• SMILES: c1cc(cc(n1)c1cc(ccn1)/C=C/c1cc[n+](cc1)c1ccccc1)/C=C/c1cc[n+](cc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].N(C)(C)C=O.[P](F)(F)(F)(F)(F)[F-].N(C)(C)C=O
• Title of publication: Combining Very Large Quadratic and cubic Nonlinear Optical Responses in Extended, Tris-Chelate Metallochromophores with Six π-Conjugated Pyridinium Substituents
• Authors of publication: Benjamin J. Coe; John Fielden; Simon P. Foxon; Bruce S. Brunschwig; Inge Asselberghs; Koen Clays; Anna Samoc; Marek Samoc
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 3496 - 3513
• a: 9.1252 ± 0.0013 Å
• b: 17.637 ± 0.002 Å
• c: 13.683 ± 0.002 Å
• α: 90°
• β: 109.478 ± 0.005°
• γ: 90°
• Cell volume: 2076.1 ± 0.5 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: 0.0802
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1595
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No