Crystallography Open Database

Information card for entry 7126967

Preview

Coordinates	7126967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H22 F2 N4 O
Calculated formula	C29 H22 F2 N4 O
SMILES	Fc1cc2C(/C(=C/C3C(/C(C=3[O-])=C/C3=[NH+]c4c(C3(C)C)cc(F)cc4)=C(C#N)C#N)Nc2cc1)(C)C
Title of publication	Hydrogen bond-rigidified planar squaraine dye and its electronic and organic semiconductor properties.
Authors of publication	Maeda, Takeshi; Liess, Andreas; Kudzus, Astrid; Krause, Ana-Maria; Stolte, Matthias; Amitani, Hitoshi; Yagi, Shigeyuki; Fujiwara, Hideki; Würthner, Frank
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	68
Pages of publication	9890 - 9893
a	10.041 ± 0.0016 Å
b	11.3867 ± 0.0019 Å
c	11.654 ± 0.003 Å
α	85.675 ± 0.009°
β	81.578 ± 0.008°
γ	68.373 ± 0.006°
Cell volume	1225 ± 0.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 significantly intense reflections	0.0444
Weighted residual factors for all reflections included in the refinement	0.0543
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
256014 (current)	2020-09-06	cif/ Updating files of 7126966, 7126967 Original log message: Adding full bibliography for 7126966--7126967.cif.	7126967.cif
254529	2020-07-24	cif/ Adding structures of 7126966, 7126967 via cif-deposit CGI script.	7126967.cif