Crystallography Open Database

Information card for entry 1557388

Preview

Coordinates	1557388.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H40 N4 O12 Zn2
Calculated formula	C56 H40 N4 O12 Zn2
Title of publication	Disappeared supramolecular isomer reappears with perylene guest
Authors of publication	Park, In-Hyeok; Dey, Atanu; Sasaki, Kenta; Ohba, Masaaki; Lee, Shim Sung; Vittal, Jagadese J.
Journal of publication	IUCrJ
Year of publication	2020
Journal volume	7
Journal issue	2
Pages of publication	324 - 330
a	20.1826 ± 0.0009 Å
b	18.7307 ± 0.0007 Å
c	17.1854 ± 0.0006 Å
α	90°
β	91.583 ± 0.002°
γ	90°
Cell volume	6494.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0997
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.2231
Weighted residual factors for all reflections included in the refinement	0.2401
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
249078 (current)	2020-03-05	cif/ Updating files of 1557387, 1557388, 1557389 Original log message: Adding full bibliography for 1557387--1557389.cif.	1557388.cif
248487	2020-02-27	cif/ Adding structures of 1557387, 1557388, 1557389 via cif-deposit CGI script.	1557388.cif