Crystallography Open Database

Information card for entry 2311898

Preview

Coordinates	2311898.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-[(3-Chloro-2,2,3,3-tetrafluoropropoxy)methyl]pyridinium iodide
Formula	C9 H9 Cl F4 I N O
Calculated formula	C9 H9 Cl F4 I N O
SMILES	[I-].ClC(F)(F)C(F)(F)COCc1cc[nH+]cc1
Title of publication	Weak hydrogen and halogen bonding in 4-[(2,2-difluoroethoxy)methyl]pyridinium iodide and 4-[(3-chloro-2,2,3,3-tetrafluoropropoxy)methyl]pyridinium iodide.
Authors of publication	Lu, Norman; Wei, Rong Jyun; Chiang, Hsing Fang; Thrasher, Joseph S.; Wen, Yuh Sheng; Liu, Ling Kang
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2017
Journal volume	73
Journal issue	Pt 9
Pages of publication	682 - 687
a	5.3299 ± 0.0002 Å
b	27.5016 ± 0.0007 Å
c	8.3227 ± 0.0002 Å
α	90°
β	91.813 ± 0.002°
γ	90°
Cell volume	1219.34 ± 0.06 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	7
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	0.0184
Residual factor for significantly intense reflections	0.0179
Weighted residual factors for significantly intense reflections	0.0368
Weighted residual factors for all reflections included in the refinement	0.037
Goodness-of-fit parameter for all reflections included in the refinement	1.199
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
246157 (current)	2019-12-26	cif/ Adding structures of 2311897, 2311898 via cif-deposit CGI script.	2311898.cif