Crystallography Open Database

Information card for entry 1572704

Preview

Coordinates	1572704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 Br2 N2 O4
Calculated formula	C32 H36 Br2 N2 O4
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	11.676 ± 0.0005 Å
b	9.3251 ± 0.0004 Å
c	13.9069 ± 0.0005 Å
α	90°
β	93.036 ± 0.001°
γ	90°
Cell volume	1512.06 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0289
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	Synchrotron
Diffraction radiation X-ray symbol	GaKα
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.	1572704.cif
294925	2024-09-28	cif/ Adding structures of 1572702, 1572703, 1572704, 1572705, 1572706, 1572707, 1572708 via cif-deposit CGI script.	1572704.cif