Crystallography Open Database

Information card for entry 7057374

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Structure parameters

Formula	C56 H36 F12 I12 P2
Calculated formula	C56 H36 F12 I12 P2
Title of publication	Halogen bonding and triiodide asymmetry in cocrystals of triphenylmethylphosphonium triiodide with organoiodines
Authors of publication	Kobra, Khadijatul; O’Donnell, Shaun; Ferrari, Andrew; McMillen, Colin D.; Pennington, William T.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10518
a	18.6366 ± 0.0009 Å
b	18.7492 ± 0.0008 Å
c	19.4096 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	6782.1 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0231
Weighted residual factors for significantly intense reflections	0.0404
Weighted residual factors for all reflections included in the refinement	0.0436
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7057374.cif
230370	2019-11-17	cif/ Updating files of 7057373, 7057374, 7057375, 7057376, 7057377 Original log message: Adding full bibliography for 7057373--7057377.cif.	7057374.cif
207629	2018-05-02	cif/ Adding structures of 7057373, 7057374, 7057375, 7057376, 7057377 via cif-deposit CGI script.	7057374.cif