Crystallography Open Database

Information card for entry 1567007

Preview

Coordinates	1567007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C156 H144 Cl6 N12 O6
Calculated formula	C156 H144 Cl6 N12 O6
SMILES	Clc1cc2c(c3c(OCC)cc2c2cc4cc(/C=N/[C@H]5[C@H](/N=C/c6cc7cc(c8cc(OCC)c(c9c8cc(Cl)cc9)c8c(OCC)cc(c9cc%10/C=N/[C@@H]%11CCCC[C@H]%11/N=C/c%11cc(c%12c%13c(ccc(Cl)c%13)c3c(OCC)c%12)cc(/C=N/[C@H]3[C@H](/N=C/c%12cc(c%13c%14cc(Cl)ccc%14c(c(OCC)c%13)c%13c(OCC)cc(c%14cc(/C=N/[C@H]%15[C@H](/N=C/4)CCCC%15)cc(c%14)/C=N/[C@H]4[C@H](/N=C/7)CCCC4)c4c%13ccc(Cl)c4)cc(/C=N/[C@H]4[C@H](/N=C/c(c9)c%10)CCCC4)c%12)CCCC3)c%11)c3cc(Cl)ccc83)c6)CCCC5)c2)cc1
Title of publication	Enantioselective Assembly and Recognition of Heterochiral Porous Organic Cages Deduced from Binary Chiral Components
Authors of publication	Jiang, Jianzhuang; Liu, Chao; Jin, Yucheng; Qi, Dongdong; Ding, Xu; Ren, Huimin; Wang, Hailong
Journal of publication	Chemical Science
Year of publication	2022
a	13.9655 ± 0.0004 Å
b	39.9035 ± 0.001 Å
c	15.4673 ± 0.0003 Å
α	90°
β	100.516 ± 0.002°
γ	90°
Cell volume	8474.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1196
Residual factor for significantly intense reflections	0.0821
Weighted residual factors for significantly intense reflections	0.2092
Weighted residual factors for all reflections included in the refinement	0.2295
Goodness-of-fit parameter for all reflections included in the refinement	0.905
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
275586 (current)	2022-05-21	cif/ Adding structures of 1567007, 1567008 via cif-deposit CGI script.	1567007.cif