Crystallography Open Database

Information card for entry 7227815

Preview

Coordinates	7227815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H24 Cl4 N6
Calculated formula	C34 H24 Cl4 N6
SMILES	c1(ccc(CN(c2c(C#N)nc(c(C#N)n2)N(Cc2ccc(cc2)Cl)Cc2ccc(cc2)Cl)Cc2ccc(cc2)Cl)cc1)Cl
Title of publication	Tuning of fluorescence efficiency via local modification of the crystal structure by benzyl groups in polymorphs of a pyrazine dye
Authors of publication	Akune, Yoko; Hirosawa, Risa; Endo, Natsuko; Hatano, Sayumi; Hosokai, Takuya; Sato, Hiroyasu; Matsumoto, Shinya
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	14
Pages of publication	1947
a	4.70709 ± 0.00016 Å
b	26.1213 ± 0.0012 Å
c	12.1528 ± 0.0005 Å
α	90°
β	93.267 ± 0.003°
γ	90°
Cell volume	1491.82 ± 0.11 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1651
Weighted residual factors for all reflections included in the refinement	0.1793
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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
195031 (current)	2017-04-05	cif/ Updating files of 7227814, 7227815 Original log message: Adding full bibliography for 7227814--7227815.cif.	7227815.cif
194112	2017-03-09	cif/ Adding structures of 7227814, 7227815 via cif-deposit CGI script.	7227815.cif