Crystallography Open Database

Information card for entry 7221739

Preview

Coordinates	7221739.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H62 N6 O2
Calculated formula	C42 H62 N6 O2
SMILES	C(=C(C#N)\N=C\c1ccc(cc1OCCCCCCCCCC)N(C)C)(C#N)/N=C/c1ccc(cc1OCCCCCCCCCC)N(C)C
Title of publication	The effect of terminal dimethyl and diethyl substituents on the J-aggregate-like molecular arrangement of bisazomethine dye molecules
Authors of publication	Jindo, Takumi; Kim, Byung-Soon; Sasaki, Naho; Shinohara, Yohei; Son, Young-A; Kim, Sung-Hoon; Matsumoto, Shinya
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	37
Pages of publication	7213
a	8.6252 ± 0.0003 Å
b	10.9509 ± 0.0005 Å
c	11.562 ± 0.0007 Å
α	94.067 ± 0.004°
β	93.088 ± 0.004°
γ	112.605 ± 0.004°
Cell volume	1001.73 ± 0.09 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 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	0.0652
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.1508
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
171067 (current)	2015-12-09	cif/ Updating files of 7221734, 7221735, 7221736, 7221737, 7221738, 7221739 Original log message: Adding full bibliography for 7221734--7221739.cif.	7221739.cif
153040	2015-08-07	cif/ Adding structures of 7221734, 7221735, 7221736, 7221737, 7221738, 7221739 via cif-deposit CGI script.	7221739.cif