Crystallography Open Database

Information card for entry 7246486

Preview

Coordinates	7246486.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(4-methoxyphenyl)-7-[1-(4-methoxyphenyl)-1H-phenanthro[9,10-d]imidazol-2-yl]benzo[c][1,2,5]thiadiazole
Formula	C42 H32 N4 O2 S
Calculated formula	C42 H32 N4 O2 S
SMILES	s1nc2c(c3n(c4c5ccccc5c5ccccc5c4n3)c3ccc(OC)cc3)ccc(c2n1)c1ccc(OC)cc1.c1(ccccc1)C
Title of publication	Solvates of a dianisyl-substituted donor–acceptor-type benzothiadiazole: mechanochromic, vapochromic, and acid-responsive multicolor luminescence
Authors of publication	Yagi, Takumi; Tachikawa, Takashi; Ito, Suguru
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	16
Pages of publication	2379 - 2389
a	11.62224 ± 0.00009 Å
b	14.66776 ± 0.00011 Å
c	21.05256 ± 0.00016 Å
α	100.659 ± 0.0006°
β	91.6602 ± 0.0006°
γ	109.986 ± 0.0007°
Cell volume	3297.98 ± 0.05 Å³
Cell temperature	223 K
Ambient diffraction temperature	223 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	0.0533
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1362
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283206 (current)	2023-05-05	cif/ Updating files of 7246486, 7246487, 7246488, 7246489, 7246490, 7246491 Original log message: Adding full bibliography for 7246486--7246491.cif.	7246486.cif
281967	2023-03-22	cif/ Adding structures of 7246486, 7246487, 7246488, 7246489, 7246490, 7246491 via cif-deposit CGI script.	7246486.cif