Crystallography Open Database

Information card for entry 7126966

Preview

Coordinates	7126966.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H24 N4 O
Calculated formula	C29 H24 N4 O
SMILES	[O-]C1=C(C(=C(C#N)C#N)/C1=C/C1=[NH+]c2c(cccc2)C1(C)C)/C=C/1Nc2ccccc2C1(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	10.6093 ± 0.0009 Å
b	11.4966 ± 0.001 Å
c	12.6556 ± 0.0007 Å
α	63.223 ± 0.005°
β	69.002 ± 0.004°
γ	62.815 ± 0.005°
Cell volume	1203.04 ± 0.17 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0465
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7126966.cif
254529	2020-07-24	cif/ Adding structures of 7126966, 7126967 via cif-deposit CGI script.	7126966.cif