Crystallography Open Database

Information card for entry 7057386

Preview

Coordinates	7057386.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O2
Calculated formula	C20 H20 N2 O2
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	5.9239 ± 0.0005 Å
b	12.3895 ± 0.0009 Å
c	13.2181 ± 0.0008 Å
α	110.998 ± 0.006°
β	96.684 ± 0.006°
γ	99.359 ± 0.006°
Cell volume	877.44 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0849
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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