Crystallography Open Database

Information card for entry 4107370

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Coordinates	4107370.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	5.5993 ± 0.0004 Å
b	18.2465 ± 0.0007 Å
c	7.6646 ± 0.0005 Å
α	90°
β	106.362 ± 0.0013°
γ	90°
Cell volume	751.36 ± 0.08 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0783
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for all reflections	0.0563
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	1.0903
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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