Crystallography Open Database

Information card for entry 7245681

Preview

Coordinates	7245681.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H10 F4 I2 N4
Calculated formula	C18 H10 F4 I2 N4
Title of publication	I⋯N halogen bonding in 1 : 1 co-crystals formed between 1,4-diiodotetrafluorobenzene and the isomeric n-pyridinealdazines (n = 2, 3 and 4): assessment of supramolecular association and influence upon solid-state photoluminescence properties
Authors of publication	Yeo, Chien Ing; Tan, Yee Seng; Kwong, Huey Chong; Lee, Vannajan Sanghiran; Tiekink, Edward R. T.
Journal of publication	CrystEngComm
Year of publication	2022
a	10.8401 ± 0.00011 Å
b	7.44774 ± 0.00007 Å
c	11.95687 ± 0.00012 Å
α	90°
β	100.61 ± 0.001°
γ	90°
Cell volume	948.826 ± 0.017 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	0.0248
Residual factor for significantly intense reflections	0.0246
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288645 (current)	2024-01-03	Corrected misspelt variants of the '_refine_special_details' data name in entries 1517282, 1567843, 4066553, 4087300, 7006892, 7018963, 7023304, 7245680, 7245681, 7245682.	7245681.cif
278595	2022-10-15	cif/ Adding structures of 7245680, 7245681, 7245682 via cif-deposit CGI script.	7245681.cif