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Chemistry · Glossary

What is Phase problem, R factor?

Also known as: phase problem · R factor

Definition 9.22 University Chemistry — Year 3 · Chapter 9 — Crystallography and X-ray Diffraction

The intensities give ∣Fhkl∣|F_{hkl}| but not the phases of the FhklF_{hkl}; without them the electron density cannot be computed by inverting the Fourier series. This is the phase problem. A trial structure is refined by least squares until computed and observed moduli agree; the residual R=∑∣∣Fo∣−∣Fc∣∣/∑∣Fo∣R = \sum\big||F_o| - |F_c|\big|/\sum|F_o| is its R factor — a few per cent for a good structure.

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