Crystallography Open Database

Information card for entry 7251419

Preview

Coordinates	7251419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H35 Cl2 F8 I4 N3
Calculated formula	C34 H35 Cl2 F8 I4 N3
Title of publication	When Halogen Bonding Isn't Enough: Solvation Behavior in Cocrystals of Benzyltrimethylammonium Halides and 1,4-Diiodotetrafluorobenzene
Authors of publication	Peloquin, Andrew J.; Pelendage, Lahiruni; Alapati, Srikar; Hanks, Timothy; McMillen, Colin; Pennington, William
Journal of publication	CrystEngComm
Year of publication	2025
a	25.683 ± 0.002 Å
b	7.3274 ± 0.0005 Å
c	24.0892 ± 0.0019 Å
α	90°
β	118.023 ± 0.003°
γ	90°
Cell volume	4001.8 ± 0.5 Å³
Cell temperature	99.99 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0367
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0701
Goodness-of-fit parameter for all reflections included in the refinement	1.0654
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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