Crystallography Open Database

Information card for entry 4116333

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Coordinates	Coordinates are not available: file is not found.
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 I O2
Calculated formula	C9 H8 I O2
Title of publication	Cubanecarboxylic Acids. Crystal Engineering Considerations and the Role of C-H...O Hydrogen Bonds in Determining O-H...O Networks
Authors of publication	Srinivasan S. Kuduva; Donald C. Craig; Ashwini Nangia; Gautam R. Desiraju
Journal of publication	Journal of the American Chemical Society
Year of publication	1999
Journal volume	121
Pages of publication	1936 - 1944
a	8.304 ± 0.004 Å
b	7.341 ± 0.002 Å
c	14.701 ± 0.007 Å
α	90°
β	113.11 ± 0.02°
γ	90°
Cell volume	824.3 ± 0.6 Å³
Cell temperature	294 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.023
Weighted residual factors for all reflections included in the refinement	0.038
Goodness-of-fit parameter for all reflections included in the refinement	1.35
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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