Crystallography Open Database

Information card for entry 4034019

Preview

Coordinates	4034019.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H13 N3 O S
Calculated formula	C17 H13 N3 O S
SMILES	c12n(c3c(cccc3)s1)c(c(c1c2C(=C)C(O1)(C)C)C#N)=N
Title of publication	4,5,5-Trimethyl-2,5-dihydrofuran-Based Electron-Withdrawing Groups for NIR-Emitting Push-Pull Dipolar Fluorophores.
Authors of publication	Rémond, Maxime; Zheng, Zheng; Jeanneau, Erwann; Andraud, Chantal; Bretonnière, Yann; Redon, Sébastien
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	16
Pages of publication	9965 - 9974
a	10.406 ± 0.001 Å
b	6.819 ± 0.0007 Å
c	10.517 ± 0.001 Å
α	90°
β	102.1 ± 0.01°
γ	90°
Cell volume	729.69 ± 0.13 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections	0.129
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.0511
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
222578 (current)	2019-11-04	cif/ Adding structures of 4034019 via cif-deposit CGI script.	4034019.cif