Crystallography Open Database

Information card for entry 7123572

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Coordinates	7123572.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	alpha-(PhS)8PcSi(OMe)2
Chemical name	alpha-(phenylthio)8phthalocyaninatosilicon dimethoxide
Formula	C82 H54 N8 O2 S8 Si
Calculated formula	C82 H54 N8 O2 S8 Si
Title of publication	Cationic axial ligands on sulfur substituted silicon(iv) phthalocyanines: improved hydrophilicity and exceptionally red-shifted absorption into the NIR region
Authors of publication	Furuyama, Taniyuki; Ishii, Takashi; Ieda, Naoya; Maeda, Hajime; Segi, Masahito; Uchiyama, Masanobu; Nakagawa, Hidehiko
Journal of publication	Chemical Communications
Year of publication	2019
a	12.3066 ± 0.0004 Å
b	17.3214 ± 0.0006 Å
c	15.9077 ± 0.0005 Å
α	90°
β	99.594 ± 0.001°
γ	90°
Cell volume	3343.58 ± 0.19 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0734
Weighted residual factors for significantly intense reflections	0.1884
Weighted residual factors for all reflections included in the refinement	0.195
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
215611 (current)	2019-05-31	cif/ Adding structures of 7123572 via cif-deposit CGI script.	7123572.cif