Crystallography Open Database

Information card for entry 1550401

Preview

Coordinates	1550401.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H66 Cl2 N10 O12
Calculated formula	C77 H68 Cl2 N10 O12
SMILES	c12cccc(C(=O)Nc3ccccc3/N=C/c3cc(ccc3O)Cc3ccc(c(c3)/C=N/c3ccccc3NC(=O)c3cccc(C(=O)Nc4ccccc4/N=C/c4cc(ccc4O)Cc4ccc(c(c4)/C=N/c4ccccc4NC1=O)O)n3)O)n2.C(Cl)Cl.CC(=O)OCC.CC(=O)OCC
Title of publication	Organic core‒shell-shaped micro/nanoparticles from twisted macrocycles in Schiff base reaction
Authors of publication	Chen, Huaiyu; Huang, Chao; Ding, Yazhou; Zhang, Qi-Long; Zhu, Bi-Xue; Ni, Xin-Long
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	2
Pages of publication	490
a	13.861 ± 0.005 Å
b	15.962 ± 0.006 Å
c	17.258 ± 0.006 Å
α	69.871 ± 0.006°
β	75.157 ± 0.006°
γ	81.221 ± 0.007°
Cell volume	3457 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2728
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1799
Goodness-of-fit parameter for all reflections included in the refinement	0.804
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
212907 (current)	2019-01-11	cif/ Adding structures of 1550401, 1550402 via cif-deposit CGI script.	1550401.cif