Crystallography Open Database

Information card for entry 1554238

Preview

Coordinates	1554238.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H55 N5 O2 S
Calculated formula	C61 H55 N5 O2 S
SMILES	s1c(c2ccc(C(=C(c3ccccc3)c3ccccc3)c3ccccc3)cc2)ccc1/C=N/N1C(=O)c2c(C31c1ccc(N(CC)CC)cc1Oc1c3ccc(c1)N(CC)CC)cccc2.CC#N
Title of publication	Rational design of aggregation-induced emission sensor based on Rhodamine B for turn-on sensing of trivalent metal cations, reversible data protection, and bioimaging
Authors of publication	Yu, Hai-Xia; Zhi, Junge; Chang, Zheng-Feng; Shen, Tianjiao; Ding, Wei-Lu; Zhang, Xiaoling; Wang, Jin-Liang
Journal of publication	Materials Chemistry Frontiers
Year of publication	2019
Journal volume	3
Journal issue	1
Pages of publication	151
a	13.5619 ± 0.0009 Å
b	13.7951 ± 0.001 Å
c	15.3779 ± 0.0011 Å
α	110.309 ± 0.002°
β	101.188 ± 0.002°
γ	97.849 ± 0.002°
Cell volume	2581.1 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.128
Weighted residual factors for all reflections included in the refinement	0.1466
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237049 (current)	2019-11-24	cif/ Adding structures of 1554238 via cif-deposit CGI script.	1554238.cif