Crystallography Open Database

Information card for entry 7701352

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Coordinates	7701352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H68 F4 Mn N20 O6
Calculated formula	C68 H68 F4 Mn N20 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	8.7022 ± 0.0002 Å
b	11.6296 ± 0.0003 Å
c	16.834 ± 0.0004 Å
α	74.6 ± 0.001°
β	79.863 ± 0.001°
γ	89.045 ± 0.001°
Cell volume	1616.03 ± 0.07 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0677
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	7701352.cif