Crystallography Open Database

Information card for entry 1546985

Preview

Coordinates	1546985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H29 Cl N2 O6
Calculated formula	C35 H29 Cl N2 O6
SMILES	Cl(=O)(=O)(=O)[O-].O(c1ccc2[N+](=C/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)c3c(c2c1)cc(OC)cc3)C
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	15.576 ± 0.004 Å
b	13.62 ± 0.003 Å
c	30.334 ± 0.008 Å
α	90°
β	92.976 ± 0.006°
γ	90°
Cell volume	6427 ± 3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.1188
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1546985.cif
200476	2017-09-11	cif/ Adding structures of 1546983, 1546984, 1546985 via cif-deposit CGI script.	1546985.cif