Crystallography Open Database





Information card for 4512747

4512746 << 4512747 >> 4512748

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Coordinates

4512747.cif

Structure parameters

Common name (R,S)-2-(4-(2-methylpropyl)phenyl)propanoic acid
Chemical name (R,S)-ibuprofen
Formula - C13 H18 O2 -
Calculated formula - C13 H18 O2 -
Title of publication High-Pressure Crystallization and Structural Transformations in CompressedR,S-Ibuprofen
Authors of publication Ostrowska, Kinga; Kropidłowska, Magdalena; Katrusiak, Andrzej
Journal of publication Crystal Growth &amp; Design
Year of publication 2015
Journal volume 15
Journal issue 3
a 13.865 ± 0.002 Å
b 7.4064 ± 0.0015 Å
c 9.977 ± 0.01 Å
α 90°
β 100.27 ± 0.04°
γ 90°
Cell volume 1008.1 ± 1 Å3
Cell temperature 296 ± 2 K
Ambient diffraction temperature 296 ± 2 K
Cell measurement pressure 2650000 kPa
Number of distinct elements 3
Hermann-Mauguin symmetry space group P 1 21/c 1
Hall symmetry space group -P 2ybc
Residual factor for all reflections 0.3194
Residual factor for observed reflections 0.1185
Weighted residual factors for the observed reflections 0.2768
Weighted residual factors for all reflections included in the refinement 0.3898
Goodness-of-fit parameter for observed reflections 1.007
Diffraction radiation wavelength 0.56085 Å
Diffraction radiation type AgKα
Has coordinates Yes
Has disorder No
Has Fobs No

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