Crystallography Open Database

Information card for entry 4348123

Preview

Coordinates	4348123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H8 Cl4
Calculated formula	C72 H8 Cl4
SMILES	Clc1ccccc1Cl.Clc1ccccc1Cl.c12c3c4c5c6c7c3c3c1c1c8c9c%10c%11c%12c8c2c2c%12c8c%12c(c42)c5c2c4c%12c5c8c%11c8c%10c%10c%11c9c1c1c3c3c7c7c6c2c2c4c4c5c8c5c4c4c2c7c2c4c(c%105)c%11c1c32
Title of publication	Tuning Up an Electronic Structure of the Subphthalocyanine Derivatives toward Electron-Transfer Process in Noncovalent Complexes with C<sub>60</sub> and C<sub>70</sub> Fullerenes: Experimental and Theoretical Studies.
Authors of publication	Rhoda, Hannah M.; Kayser, Mathew P.; Wang, Yefeng; Nazarenko, Alexander Y.; Belosludov, Rodion V.; Kiprof, Paul; Blank, David A.; Nemykin, Victor N.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	19
Pages of publication	9549 - 9563
a	10.1957 ± 0.0009 Å
b	10.8063 ± 0.0011 Å
c	18.5286 ± 0.0017 Å
α	93.997 ± 0.005°
β	99.768 ± 0.005°
γ	102.005 ± 0.006°
Cell volume	1956.1 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for all reflections	0.1375
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1375
Goodness-of-fit parameter for all reflections included in the refinement	0.9972
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
232770 (current)	2019-11-23	cif/ Adding structures of 4348121, 4348122, 4348123, 4348124 via cif-deposit CGI script.	4348123.cif