Crystallography Open Database

Information card for entry 7241932

7241931 << 7241932 >> 7241933

Preview

Coordinates	7241932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 F9 N2 O4
Calculated formula	C29 H21 F9 N2 O4
SMILES	O=C(OC)C1=C(CN(C(N1c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)c1ccc(cc1)C(F)(F)F)C(=O)OC
Title of publication	Self-reversible mechanofluorochromism of AIE-active C6-unsubstituted tetrahydropyrimidine derivatives
Authors of publication	Liu, Yanshan; Liao, Yunhui; Ye, Ziwei; Chen, Lina; He, Yun; Huang, Yifan; Lai, Yingyu; Chen, Junguo; Zhu, Qiuhua
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	1
Pages of publication	15 - 22
a	11.616 ± 0.0004 Å
b	20.6335 ± 0.0007 Å
c	23.3007 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	5584.7 ± 0.3 Å³
Cell temperature	149.99 K
Ambient diffraction temperature	149.99 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0842
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1974
Weighted residual factors for all reflections included in the refinement	0.2085
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260111 (current)	2020-12-23	cif/ Adding structures of 7241932, 7241933 via cif-deposit CGI script.	7241932.cif