Crystallography Open Database

Information card for entry 7057381

Preview

Coordinates	7057381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 I2 N2 O2
Calculated formula	C22 H22 I2 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	7.844 ± 0.0014 Å
b	11.568 ± 0.002 Å
c	12.755 ± 0.002 Å
α	92.124 ± 0.006°
β	97.154 ± 0.006°
γ	109.722 ± 0.006°
Cell volume	1077.1 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0706
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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