Crystallography Open Database

Information card for entry 7250657

Preview

Coordinates	7250657.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H16 Cl4 I2 O4
Calculated formula	C24 H16 Cl4 I2 O4
Title of publication	Hierarchy and cooperativity between π-type halogen bonds and aromatic carboxylic acid dimers in co-crystal formation
Authors of publication	Feld, Emmett H.; Bosch, Eric; Unruh, Daniel K.; Krueger, Herman R.; Groeneman, Ryan H.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	30
Pages of publication	5100 - 5103
a	5.3023 ± 0.0002 Å
b	6.6859 ± 0.0003 Å
c	18.7003 ± 0.0009 Å
α	87.26 ± 0.002°
β	82.172 ± 0.001°
γ	82.178 ± 0.002°
Cell volume	650.36 ± 0.05 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 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	0.0258
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0523
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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