Crystallography Open Database

Information card for entry 1562691

Preview

Coordinates	1562691.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C100 H65 Br6 N12 O15
Calculated formula	C100 H65 Br6 N12 O15
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	18.8016 ± 0.0017 Å
b	21.9859 ± 0.0017 Å
c	28.453 ± 0.002 Å
α	90°
β	108.666 ± 0.006°
γ	90°
Cell volume	11143 ± 1.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.2889
Residual factor for significantly intense reflections	0.1777
Weighted residual factors for significantly intense reflections	0.3724
Weighted residual factors for all reflections included in the refinement	0.4512
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	1562691.cif
265340	2021-05-20	cif/ Adding structures of 1562686, 1562687, 1562688, 1562689, 1562690, 1562691 via cif-deposit CGI script.	1562691.cif