Crystallography Open Database

Information card for entry 4034020

Preview

Coordinates	4034020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H39 N3 O3 S
Calculated formula	C46 H39 N3 O3 S
SMILES	S(=O)(=O)(C1C(OC(C=1/C=C/c1cc2c(cc1)c1c(C2(CC)CC)cc(N(c2ccccc2)c2ccccc2)cc1)(C)C)=C(C#N)C#N)c1ccccc1
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	11.812 ± 0.0013 Å
b	12.9977 ± 0.0016 Å
c	13.5311 ± 0.0015 Å
α	65.759 ± 0.011°
β	79.321 ± 0.01°
γ	87.886 ± 0.01°
Cell volume	1859.7 ± 0.4 Å³
Cell temperature	150.01 ± 0.1 K
Ambient diffraction temperature	150.01 ± 0.1 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	0.0903
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for all reflections	0.1273
Weighted residual factors for significantly intense reflections	0.0896
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.0046
Diffraction radiation probe	x-ray
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
222579 (current)	2019-11-04	cif/ Adding structures of 4034020 via cif-deposit CGI script.	4034020.cif