Crystallography Open Database

Information card for entry 1546984

Preview

Coordinates	1546984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H25 B F4 N2 O2
Calculated formula	C33 H25 B F4 N2 O2
SMILES	[B](F)(F)(F)[F-].Oc1ccc2[N+](=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c2c1)cc(O)cc3
Title of publication	Deep Blue Asymmetrical Streptocyanine Dyes: Synthesis, Spectroscopic Characterizations, and Ion-Specific Cooperative Adsorption at the Surface of TiO2 Anatase Nanoparticles
Authors of publication	Harlé, Jean-Baptiste; Mine, Shinya; Kamegawa, Takashi; Nguyen, Van Tay; Maeda, Takeshi; Nakazumi, Hiroyuki; Fujiwara, Hideki
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2017
Journal volume	121
Journal issue	28
Pages of publication	15049
a	9.469 ± 0.004 Å
b	10.302 ± 0.006 Å
c	14.831 ± 0.007 Å
α	100.015 ± 0.012°
β	93.889 ± 0.01°
γ	98.216 ± 0.016°
Cell volume	1403.7 ± 1.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.1255
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
200476 (current)	2017-09-11	cif/ Adding structures of 1546983, 1546984, 1546985 via cif-deposit CGI script.	1546984.cif