Crystallography Open Database

Information card for entry 7059048

Preview

Coordinates	7059048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H86 Cl2 K2 N20 O12
Calculated formula	C66 H86 Cl2 K2 N20 O12
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
a	9.8535 ± 0.0003 Å
b	15.7516 ± 0.0007 Å
c	24.2437 ± 0.0011 Å
α	102.29 ± 0.004°
β	99.291 ± 0.003°
γ	95.73 ± 0.003°
Cell volume	3593 ± 0.3 Å³
Cell temperature	112 ± 2 K
Ambient diffraction temperature	112 ± 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	0.1626
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1378
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227934 (current)	2019-11-16	cif/ Adding structures of 7059047, 7059048, 7059049 via cif-deposit CGI script.	7059048.cif