Crystallography Open Database

Information card for entry 2023574

2023573 << 2023574 >> 2023575

Preview

Coordinates	2023574.cif
Original IUCr paper	HTML

Structure parameters

Common name	4-Pyrrolidinopyridine–1-iodo-3,5-bis(trifluoromethyl)benzene (1/1)
Chemical name	4-(Pyrrolidin-1-yl)pyridine–1-iodo-3,5-bis(trifluoromethyl)benzene (1/1)
Formula	C17 H15 F6 I N2
Calculated formula	C17 H15 F6 I N2
Title of publication	4-Pyrrolidinopyridine as halogen-bond acceptor in cocrystals
Authors of publication	Bosch, Eric
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2026
Journal volume	82
Journal issue	7
Pages of publication	834 - 839
a	7.9777 ± 0.0004 Å
b	8.5138 ± 0.0004 Å
c	14.1679 ± 0.0007 Å
α	101.579 ± 0.001°
β	103.264 ± 0.001°
γ	100.37 ± 0.001°
Cell volume	891.4 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.1099
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
306916 (current)	2026-09-25	cif/ Adding structures of 2023573, 2023574 via cif-deposit CGI script.	2023574.cif