Crystallography Open Database

Information card for entry 1570416

Preview

Coordinates	1570416.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39.5 H32 F7 N3 O2
Calculated formula	C39.5 H32 F7 N3 O2
SMILES	O=C(N[C@H](C(=O)NCCCNc1c(c(F)c2c(c1F)c(F)c(F)c(F)c2F)F)C)CCCc1c2c3c(cc1)ccc1c3c(cc2)ccc1.c1c(cccc1)C
Title of publication	Selective chiral dimerization and folding driven by arene-perfluoroarene force.
Authors of publication	Cheng, Qiuhong; Hao, Aiyou; Xing, Pengyao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	2
Pages of publication	618 - 628
a	17.8394 ± 0.0003 Å
b	8.2183 ± 0.0002 Å
c	22.8962 ± 0.0005 Å
α	90°
β	102.884 ± 0.002°
γ	90°
Cell volume	3272.29 ± 0.12 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 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	0.1279
Residual factor for significantly intense reflections	0.1107
Weighted residual factors for significantly intense reflections	0.2864
Weighted residual factors for all reflections included in the refinement	0.299
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
299904 (current)	2025-06-02	cif/1: Fixing Z values and formulae	1570416.cif
289414	2024-02-04	cif/ Updating files of 1570414, 1570415, 1570416, 1570417 Original log message: Adding full bibliography for 1570414--1570417.cif.	1570416.cif
287861	2023-11-30	cif/ Adding structures of 1570414, 1570415, 1570416, 1570417 via cif-deposit CGI script.	1570416.cif