Crystallography Open Database

Information card for entry 7244534

Preview

Coordinates	7244534.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2-(2-(4-((2-azidoethyl)(methyl)amino)styryl)-6-(tert-butyl)-4H-pyran-4-ylidene)malononitrile
Formula	C23 H24 N6 O
Calculated formula	C23 H24 N6 O
SMILES	N#CC(=C1C=C(OC(=C1)/C=C/c1ccc(N(C)CCN=N#N)cc1)C(C)(C)C)C#N
Title of publication	Photoisomerization of a 4-dicyanomethylene-2-methyl-6-(p-dimethylaminostyryl)-4H-pyran analog dye: a combined photophysical and theoretical investigation
Authors of publication	Zhou, Yang; Maisonneuve, Stéphane; Casimiro, Lorenzo; Retailleau, Pascal; Xie, Juan; Maurel, François; Métivier, Rémi
Journal of publication	Physical Chemistry Chemical Physics
Year of publication	2022
a	7.3618 ± 0.0004 Å
b	9.7239 ± 0.0005 Å
c	16.0733 ± 0.0008 Å
α	86.088 ± 0.004°
β	83.182 ± 0.004°
γ	74.189 ± 0.004°
Cell volume	1098.48 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
273201 (current)	2022-03-02	cif/ Adding structures of 7244534, 7244535 via cif-deposit CGI script.	7244534.cif