Crystallography Open Database

Information card for entry 1574687

Preview

Coordinates	1574687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H17 Br N2 O3 S
Calculated formula	C30 H17 Br N2 O3 S
Title of publication	iso-TEtraQuinoline (i-TEQ): an inherently chiral N4 macrocyclic quinoline tetramer
Authors of publication	Yagami, Ryota; Xu, Wei; Kobayashi, Toi; Nagata, Yuuya; Kumagai, Naoya
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	24
Pages of publication	10714 - 10721
a	12.364 ± 0.0001 Å
b	35.4478 ± 0.0002 Å
c	13.1495 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	5763.12 ± 0.07 Å³
Cell temperature	93.15 K
Ambient diffraction temperature	93.15 K
Number of distinct elements	6
Space group number	52
Hermann-Mauguin space group symbol	P n n a
Hall space group symbol	-P 2a 2bc
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0888
Weighted residual factors for significantly intense reflections	0.2416
Weighted residual factors for all reflections included in the refinement	0.2487
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation probe	x-ray
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
300546 (current)	2025-07-06	cif/ Updating files of 1574686, 1574687, 1574688, 1574689, 1574690 Original log message: Adding full bibliography for 1574686--1574690.cif.	1574687.cif
299751	2025-05-21	cif/ Adding structures of 1574686, 1574687, 1574688, 1574689, 1574690 via cif-deposit CGI script.	1574687.cif