Crystallography Open Database

Information card for entry 1571404

Preview

Coordinates	1571404.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 Br2 N2 O6
Calculated formula	C22 H20 Br2 N2 O6
SMILES	Brc1cc2C(=O)N(C(=O)c2cc1)[C@@H](C)CO.Brc1ccc2c(C(=O)N([C@@H](C)CO)C2=O)c1
Title of publication	Pnictogen bonding in imide derivatives for chiral folding and self-assembly.
Authors of publication	Wang, Zhuoer; Cao, Zhaozhen; Hao, Aiyou; Xing, Pengyao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	18
Pages of publication	6924 - 6933
a	8.6432 ± 0.0006 Å
b	5.5418 ± 0.0003 Å
c	22.9285 ± 0.0012 Å
α	90°
β	99 ± 0.006°
γ	90°
Cell volume	1084.73 ± 0.11 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0694
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
292912 (current)	2024-07-05	cif/ Updating files of 1571402, 1571403, 1571404, 1571405, 1571406 Original log message: Adding full bibliography for 1571402--1571406.cif.	1571404.cif
291100	2024-04-06	cif/ Adding structures of 1571402, 1571403, 1571404, 1571405, 1571406 via cif-deposit CGI script.	1571404.cif