Crystallography Open Database

Information card for entry 1562688

Preview

Coordinates	1562688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H54 Br2 I6 N12 O12
Calculated formula	C90 H54 Br2 I6 N12 O12
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	12.1313 ± 0.0008 Å
b	23.4871 ± 0.0017 Å
c	31.769 ± 0.002 Å
α	90°
β	99.44 ± 0.004°
γ	90°
Cell volume	8929.3 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	172.99 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2937
Residual factor for significantly intense reflections	0.1652
Weighted residual factors for significantly intense reflections	0.3397
Weighted residual factors for all reflections included in the refinement	0.3825
Goodness-of-fit parameter for all reflections included in the refinement	1.649
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.	1562688.cif
265340	2021-05-20	cif/ Adding structures of 1562686, 1562687, 1562688, 1562689, 1562690, 1562691 via cif-deposit CGI script.	1562688.cif