Crystallography Open Database

Information card for entry 7128176

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Structure parameters

Formula	C6 H5 Cl2 I
Calculated formula	C6 H5 Cl2 I
SMILES	[I](Cl)(Cl)c1ccccc1
Title of publication	On the activation of PhICl<sub>2</sub> with pyridine.
Authors of publication	Poynder, Tiffany B.; Chamorro Orué, Analia I; Tania, ?; Sharp-Bucknall, Lachlan; Flynn, Matthew T.; Wilson, David J. D.; Athukorala Arachchige, Kasun S.; Clegg, Jack K.; Dutton, Jason L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	40
Pages of publication	4970 - 4973
a	12.091 ± 0.0002 Å
b	5.3579 ± 0.0001 Å
c	12.424 ± 0.0001 Å
α	90°
β	101.87 ± 0.001°
γ	90°
Cell volume	787.65 ± 0.02 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0208
Residual factor for significantly intense reflections	0.0162
Weighted residual factors for significantly intense reflections	0.0392
Weighted residual factors for all reflections included in the refinement	0.0402
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56087 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7128176.cif
265881	2021-06-05	cif/ Updating files of 7128176, 7128177, 7128178, 7128179 Original log message: Adding full bibliography for 7128176--7128179.cif.	7128176.cif
264218	2021-04-16	cif/ Adding structures of 7128176, 7128177, 7128178, 7128179 via cif-deposit CGI script.	7128176.cif