Crystallography Open Database

Information card for entry 1562687

Preview

Coordinates	1562687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H60 Br6 N12 O15
Calculated formula	C90 H60 Br6 N12 O15
SMILES	[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].O=C1N2C(=O)c3c4c1ccc1C(=O)N(C(=O)c(c41)cc3)c1c[n+](Cc3cc4C[n+]5cc(N6C(=O)c7c8c(C6=O)ccc6C(=O)N(C(=O)c(c86)cc7)c6c[n+](Cc7cc(C[n+]8cc2ccc8)cc(C[n+]2cc(N8C(=O)c9c%10c(C8=O)ccc8C(=O)N(C(=O)c(c%108)cc9)c8c[n+](Cc(c4)c3)ccc8)ccc2)c7)ccc6)ccc5)ccc1.O.O.O
Title of publication	A water-soluble naphthalenediimide-containing hexacationic cage.
Authors of publication	Fang, Shuai; Li, Errui; Zhu, Dingsheng; Wu, Guangcheng; Zhang, Qinhao; Lin, Chuhao; Huang, Feihe; Li, Hao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	49
Pages of publication	6074 - 6077
a	14.159 ± 0.007 Å
b	23.995 ± 0.013 Å
c	14.229 ± 0.007 Å
α	90°
β	104.068 ± 0.014°
γ	90°
Cell volume	4689 ± 4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.96 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	0.1844
Residual factor for significantly intense reflections	0.087
Weighted residual factors for significantly intense reflections	0.2093
Weighted residual factors for all reflections included in the refinement	0.2689
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267039 (current)	2021-07-05	cif/ Updating files of 1562686, 1562687, 1562688, 1562689, 1562690, 1562691 Original log message: Adding full bibliography for 1562686--1562691.cif.	1562687.cif
265340	2021-05-20	cif/ Adding structures of 1562686, 1562687, 1562688, 1562689, 1562690, 1562691 via cif-deposit CGI script.	1562687.cif