Crystallography Open Database

Information card for entry 7057378

Preview

Coordinates	7057378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 I2 O3
Calculated formula	C10 H12 I2 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	8.5167 ± 0.0005 Å
b	8.5167 ± 0.0005 Å
c	8.8404 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	641.23 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	84
Hermann-Mauguin space group symbol	P 42/m
Hall space group symbol	-P 4c
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0294
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230396 (current)	2019-11-17	cif/ Updating files of 7057378, 7057379, 7057380, 7057381, 7057382, 7057383, 7057384, 7057385, 7057386 Original log message: Adding full bibliography for 7057378--7057386.cif.	7057378.cif
207648	2018-05-03	cif/ Adding structures of 7057378, 7057379, 7057380, 7057381, 7057382, 7057383, 7057384, 7057385, 7057386 via cif-deposit CGI script.	7057378.cif