Crystallography Open Database

Information card for entry 7246309

Preview

Coordinates	7246309.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 Br I N O
Calculated formula	C15 H17 Br I N O
SMILES	Br[I][n]1ccc(cc1)c1ccc(cc1)OCCCC
Title of publication	Halogen-bonded liquid-crystalline complexes formed from 4-alkoxyphenylpyridines with iodine and with interhalogens
Authors of publication	McAllister, Linda J.; Taylor, James; Pridmore, Natalie E.; McEllin, Alice J.; Whitwood, Adrian C.; Karadakov, Peter B.; Bruce, Duncan W.
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	11
Pages of publication	1683 - 1692
a	10.0323 ± 0.0004 Å
b	11.3017 ± 0.0004 Å
c	15.5236 ± 0.0005 Å
α	106.418 ± 0.003°
β	94.206 ± 0.003°
γ	113.861 ± 0.004°
Cell volume	1508.28 ± 0.12 Å³
Cell temperature	110.05 ± 0.1 K
Ambient diffraction temperature	110.05 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0395
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.0517
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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
282332 (current)	2023-04-04	cif/ Updating files of 7246304, 7246305, 7246306, 7246307, 7246308, 7246309, 7246310, 7246311, 7246312 Original log message: Adding full bibliography for 7246304--7246312.cif.	7246309.cif
281052	2023-02-21	cif/ Adding structures of 7246304, 7246305, 7246306, 7246307, 7246308, 7246309, 7246310, 7246311, 7246312 via cif-deposit CGI script.	7246309.cif