Crystallography Open Database

Information card for entry 4348124

Preview

Coordinates	4348124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C852 H72 B2 Cl2 N12 S12
Calculated formula	C851.536 H72 B2 Cl2 N12 S12
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	25.56 ± 0.007 Å
b	25.56 ± 0.007 Å
c	39.513 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	22356 ± 9 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	6
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.2626
Residual factor for significantly intense reflections	0.199
Weighted residual factors for significantly intense reflections	0.5096
Weighted residual factors for all reflections included in the refinement	0.548
Goodness-of-fit parameter for all reflections included in the refinement	2.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4348124.cif