Crystallography Open Database

Information card for entry 8000491

Preview

Coordinates	8000491.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H16 N4 O8
Calculated formula	C52 H16 N4 O8
SMILES	c12c3c(c4c5c1ccc1c5c(C(=O)N(C1=O)CC)cc4)ccc1C(=O)N(N4C(=O)c5ccc6c7c8c(c9ccc(c5c69)C4=O)ccc4C(=O)N(C(=O)c(c84)cc7)CC)C(=O)c(cc2)c31
Title of publication	Coexistence of Parallel and Rotary Stackings in the Lamellar Crystals of a Perylene Bisimide Dyad for Temperature-Sensitive Bicomponent Emission.
Authors of publication	Chen, Jiehuan; Tang, Ningning; Zhou, Jiadong; Wang, Liangxuan; Jiang, Nianqiang; Zheng, Nan; Liu, Linlin; Xie, Zengqi
Journal of publication	The journal of physical chemistry letters
Year of publication	2021
Pages of publication	3373 - 3378
a	24.786 ± 0.008 Å
b	38.64 ± 0.005 Å
c	9.0207 ± 0.0007 Å
α	90°
β	91.074 ± 0.018°
γ	90°
Cell volume	8638 ± 3 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
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	0.3702
Residual factor for significantly intense reflections	0.2234
Weighted residual factors for significantly intense reflections	0.5168
Weighted residual factors for all reflections included in the refinement	0.5841
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation probe	x-ray
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
263500 (current)	2021-04-01	cif/ Adding structures of 8000491 via cif-deposit CGI script.	8000491.cif