Crystallography Open Database

Information card for entry 1572705

Preview

Coordinates	1572705.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H48 Cl3.5 F2 N4
Calculated formula	C48 H48 Cl3.5 F2 N4
Title of publication	Tether-entangled conjugated helices.
Authors of publication	Jin, Ke; Xiao, Zuo; Xie, Huidong; Shen, Xingxing; Wang, Jizheng; Chen, Xiangyu; Wang, Zhijie; Zhao, Zujin; Yan, Keyou; Ding, Yong; Ding, Liming
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	41
Pages of publication	17128 - 17149
a	15.9463 ± 0.0003 Å
b	15.9463 ± 0.0003 Å
c	35.1878 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	8947.7 ± 0.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.2198
Weighted residual factors for all reflections included in the refinement	0.2383
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
296365 (current)	2024-12-06	cif/ Updating files of 1572702, 1572703, 1572704, 1572705, 1572706, 1572707, 1572708 Original log message: Adding full bibliography for 1572702--1572708.cif.	1572705.cif
294925	2024-09-28	cif/ Adding structures of 1572702, 1572703, 1572704, 1572705, 1572706, 1572707, 1572708 via cif-deposit CGI script.	1572705.cif