Crystallography Open Database

Information card for entry 7059049

Preview

Coordinates	7059049.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H104 Cl6 Fe2 K2 N20 O16
Calculated formula	C74 H92 Fe2 K2 N20 O16
Title of publication	Molecular structure, optical and magnetic properties of free-base tetrapyrazinoporphyrazine in various reduction states
Authors of publication	Konarev, Dmitri V.; Faraonov, Maxim A.; Kuz`min, Alexey V.; Osipov, Nikita G.; Khasanov, Salavat S.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
Journal of publication	New Journal of Chemistry
Year of publication	2019
Journal volume	43
Journal issue	48
Pages of publication	19214 - 19222
a	13.2775 ± 0.0003 Å
b	18.5439 ± 0.0005 Å
c	23.0154 ± 0.0005 Å
α	108.314 ± 0.002°
β	94.677 ± 0.002°
γ	110.394 ± 0.002°
Cell volume	4925 ± 0.2 Å³
Cell temperature	115 ± 6 K
Ambient diffraction temperature	115 ± 6 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0652
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1276
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation probe	x-ray
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
301442 (current)	2025-08-04	Updating journal pages, volumes and years from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis)	7059049.cif
227934	2019-11-16	cif/ Adding structures of 7059047, 7059048, 7059049 via cif-deposit CGI script.	7059049.cif