Crystallography Open Database

Information card for entry 7057382

Preview

Coordinates	7057382.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 O3
Calculated formula	C10 H14 O3
Title of publication	Competition between hydrogen bonds and halogen bonds: a structural study
Authors of publication	Gamekkanda, Janaka C.; Sinha, Abhijeet S.; Desper, John; Đaković, Marijana; Aakeröy, Christer B.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10539
a	9.9472 ± 0.0012 Å
b	6.1399 ± 0.0008 Å
c	16.775 ± 0.002 Å
α	90°
β	104.248 ± 0.002°
γ	90°
Cell volume	993 ± 0.2 Å³
Cell temperature	228 ± 2 K
Ambient diffraction temperature	228 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1308
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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