Crystallography Open Database

Information card for entry 1551923

1551922 << 1551923 >> 1551924

Preview

Coordinates	1551923.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H72 Cl6 N18 O27
Calculated formula	C80.5 H74 Cl2 N14 O11
SMILES	c12c3cc[n+](cc3)Cc3ccc(cc3)C=NNC(=O)c3cc(c4cc5cc(c4)c4cc(C(=O)NN=Cc6ccc(C[n+]7ccc(c(n1)nc(n2)c1cc[n+](cc1)Cc1ccc(cc1)C=NNC(=O)c1cc5ccc1OCCN(C)C)cc7)cc6)c(OCCN(C)C)cc4)ccc3OCCN(C)C.O.O.O.O.CC(=O)C.[Cl-].[Cl-]
Title of publication	Quantitative self-assembly of a purely organic three-dimensional catenane in water
Authors of publication	Hao Li; Huacheng Zhang; Aaron D. Lammer; Ming Wang; Xiaopeng Li; Vincent M. Lynch; Jonathan L. Sessler
Journal of publication	Nature Chemistry
Year of publication	2015
Journal volume	7
Pages of publication	1003 - 1008
a	19.4062 ± 0.0015 Å
b	30.4471 ± 0.0016 Å
c	19.8996 ± 0.0008 Å
α	90°
β	101.576 ± 0.006°
γ	90°
Cell volume	11518.8 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2648
Residual factor for significantly intense reflections	0.144
Weighted residual factors for significantly intense reflections	0.4037
Weighted residual factors for all reflections included in the refinement	0.451
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
216652 (current)	2019-07-01	cif/ Adding structures of 1551923 via cif-deposit CGI script.	1551923.cif