Crystallography Open Database

Information card for entry 1554060

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Structure parameters

Formula	C25 H13 F6 I6 O P
Calculated formula	C25 H13 F6 I6 O P
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.Ic1c(F)c(I)c(F)c(I)c1F.P(=O)(c1ccccc1)(c1ccccc1)C
Title of publication	Mechanochemical Production of Halogen-Bonded Solids Featuring P═O···I–C Motifs and Characterization via X-ray Diffraction, Solid-State Multinuclear Magnetic Resonance, and Density Functional Theory
Authors of publication	Xu, Yijue; Viger-Gravel, Jasmine; Korobkov, Ilia; Bryce, David L.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2015
Journal volume	119
Journal issue	48
Pages of publication	27104
a	8.4758 ± 0.0003 Å
b	44.7106 ± 0.0015 Å
c	9.2023 ± 0.0003 Å
α	90°
β	115.97 ± 0.0015°
γ	90°
Cell volume	3135.15 ± 0.19 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
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	0.0503
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	1.348
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1554060.cif
236516	2019-11-24	cif/ Adding structures of 1554060 via cif-deposit CGI script.	1554060.cif