Crystallography Open Database

Information card for entry 1545273

Preview

Coordinates	1545273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H30 N6 O2
Calculated formula	C26 H30 N6 O2
SMILES	Oc1cc(N(CC)CC)ccc1/C=N\C(=C(/N=C/c1c(O)cc(N(CC)CC)cc1)C#N)C#N
Title of publication	Rational Design of a Red-Emissive Fluorophore with AIE and ESIPT Characteristics and Its Application in Light-Up Sensing of Esterase.
Authors of publication	Peng, Lu; Xu, Shidang; Zheng, Xiaokun; Cheng, Xiamin; Zhang, Ruoyu; Liu, Jie; Liu, Bin; Tong, Aijun
Journal of publication	Analytical chemistry
Year of publication	2017
Journal volume	89
Journal issue	5
Pages of publication	3162 - 3168
a	15.8245 ± 0.0003 Å
b	8.2945 ± 0.0002 Å
c	19.2897 ± 0.0004 Å
α	90°
β	106.414 ± 0.002°
γ	90°
Cell volume	2428.71 ± 0.09 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 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	0.0798
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1176
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
194776 (current)	2017-04-04	cif/ Updating files of 1545273, 1545274 Original log message: Adding full bibliography for 1545273--1545274.cif.	1545273.cif
192195	2017-02-17	cif/ Adding structures of 1545273 via cif-deposit CGI script.	1545273.cif