Crystallography Open Database

Information card for entry 1545668

Preview

Coordinates	1545668.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H17 N5 O
Calculated formula	C15 H17 N5 O
SMILES	Oc1cc(N(CC)CC)ccc1/C=N/C(=C(\N)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	9.956 ± 0.002 Å
b	7.274 ± 0.0015 Å
c	21.198 ± 0.004 Å
α	90°
β	91.92 ± 0.03°
γ	90°
Cell volume	1534.3 ± 0.5 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1338
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
194661 (current)	2017-04-04	cif/ Adding structures of 1545668 via cif-deposit CGI script.	1545668.cif