Crystallography Open Database

Information card for entry 4033461

Preview

Coordinates	4033461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H66 Cl2 K N10 O6
Calculated formula	C64 H66 Cl2 K N10 O6
Title of publication	Solid State Structure, and Optical and Magnetic Properties, of Free Base Tetra(4-pyridyl)porphyrin {H<sub>2</sub>T(4-Py)P}<sup>•-</sup> Radical Anions.
Authors of publication	Konarev, Dmitri V.; Kuzmin, Aleksey V.; Khasanov, Salavat S.; Shestakov, Alexander F.; Yudanova, Evgeniya I.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	4
Pages of publication	1861 - 1866
a	13.2276 ± 0.0005 Å
b	13.663 ± 0.0005 Å
c	19.1637 ± 0.0007 Å
α	104.17 ± 0.003°
β	98.467 ± 0.003°
γ	113.339 ± 0.004°
Cell volume	2965 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.095
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1526
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
227547 (current)	2019-11-12	cif/ Updating files of 4033461 Original log message: Adding full bibliography for 4033461.cif.	4033461.cif
205925	2018-01-31	cif/ Adding structures of 4033461 via cif-deposit CGI script.	4033461.cif