Crystallography Open Database

Information card for entry 7058927

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Structure parameters

Formula	C9 H5 Cl2 I N
Calculated formula	C9 H5 Cl2 I N
Title of publication	Effects of dynamic pedal motion and static disorder on thermal expansion within halogen bonded co-crystals
Authors of publication	Juneja, Navkiran Kaur; Unruh, Daniel K.; Bosch, Eric; Groeneman , Ryan; Hutchins, Kristin M.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	47
Pages of publication	18433 - 18436
a	4.07136 ± 0.00007 Å
b	10.92294 ± 0.00016 Å
c	12.36101 ± 0.00014 Å
α	110.782 ± 0.0012°
β	92.53 ± 0.0013°
γ	94.8692 ± 0.0013°
Cell volume	510.46 ± 0.014 Å³
Cell temperature	270 ± 2 K
Ambient diffraction temperature	270 ± 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	0.0276
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0646
Weighted residual factors for all reflections included in the refinement	0.0672
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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