Crystallography Open Database

Information card for entry 7701354

Preview

Coordinates	7701354.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H60 Mn N16 O6
Calculated formula	C60 H60 Mn N16 O6
Title of publication	Unusual donor-acceptor system MnIIPc-TCNQ/F4-TCNQ and the properties of the mixed single crystals of the metal phthalocyanines with organic acceptor molecules
Authors of publication	Kataeva, Olga; Metlushka, Kirill; Ivshin, Kamil; Nikitina, Kristina; Alfonsov, Vladimir; Vandyukov, Alexander; Khrizanforov, Mikhail; Budnikova, Yulia H.; Sinyashin, Oleg Geroldovich; Krupskaya, Yulia; Kataev, Vladislav; Büchner, Bernd; Knupfer, Martin
Journal of publication	Dalton Transactions
Year of publication	2019
a	8.5252 ± 0.0005 Å
b	10.6614 ± 0.0007 Å
c	16.8696 ± 0.001 Å
α	74.183 ± 0.004°
β	75.806 ± 0.003°
γ	85.511 ± 0.004°
Cell volume	1430.09 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1441
Residual factor for significantly intense reflections	0.0707
Weighted residual factors for significantly intense reflections	0.1634
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
219266 (current)	2019-10-11	cif/ Adding structures of 7701352, 7701353, 7701354 via cif-deposit CGI script.	7701354.cif