Crystallography Open Database

Information card for entry 7058928

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Coordinates	7058928.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 Cl4 I2 N2
Calculated formula	C18 H10 Cl4 I2 N2
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
a	4.05144 ± 0.00005 Å
b	10.90047 ± 0.00011 Å
c	12.32575 ± 0.00011 Å
α	110.558 ± 0.0009°
β	92.6207 ± 0.0009°
γ	94.63 ± 0.0009°
Cell volume	506.406 ± 0.01 Å³
Cell temperature	230 ± 2 K
Ambient diffraction temperature	230 ± 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	0.0266
Residual factor for significantly intense reflections	0.0248
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0663
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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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