Crystallography Open Database

Information card for entry 7057377

Preview

Coordinates	7057377.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H18 F8 I7 P
Calculated formula	C31 H18 F8 I7 P
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	17.5541 ± 0.0008 Å
b	11.6207 ± 0.0005 Å
c	19.9618 ± 0.0009 Å
α	90°
β	112.693 ± 0.002°
γ	90°
Cell volume	3756.8 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0206
Residual factor for significantly intense reflections	0.0187
Weighted residual factors for significantly intense reflections	0.0426
Weighted residual factors for all reflections included in the refinement	0.0432
Goodness-of-fit parameter for all reflections included in the refinement	1.194
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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