Crystallography Open Database

Information card for entry 4107368

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Coordinates	4107368.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H8 O2
Calculated formula	C9 H8 O2
Title of publication	Transient States in [2 + 2] Photodimerization of Cinnamic Acid: Correlation of Solid-State NMR and X-ray Analysis
Authors of publication	Mujeeb Khan; Gunther Brunklaus; Volker Enkelmann; Hans-Wolfgang Spiess
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	1741 - 1748
a	5.7087 ± 0.0004 Å
b	18.765 ± 0.0007 Å
c	7.6914 ± 0.0005 Å
α	90°
β	106.287 ± 0.0013°
γ	90°
Cell volume	790.87 ± 0.08 Å³
Cell temperature	350 K
Ambient diffraction temperature	350 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1175
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for all reflections	0.0592
Weighted residual factors for significantly intense reflections	0.0511
Weighted residual factors for all reflections included in the refinement	0.0511
Goodness-of-fit parameter for all reflections included in the refinement	1.0677
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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