Crystallography Open Database

Information card for entry 1543757

Preview

Coordinates	1543757.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3Ni
Formula	C84.5 H83 N5 Ni O
Calculated formula	C84.5 H83 N5 Ni O
Title of publication	Highly planar diarylamine-fused porphyrins and their remarkably stable radical cations.
Authors of publication	Fukui, Norihito; Cha, Wonhee; Shimizu, Daiki; Oh, Juwon; Furukawa, Ko; Yorimitsu, Hideki; Kim, Dongho; Osuka, Atsuhiro
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	189 - 199
a	21.181 ± 0.007 Å
b	10.751 ± 0.004 Å
c	29.482 ± 0.01 Å
α	90°
β	100.128 ± 0.009°
γ	90°
Cell volume	6609 ± 4 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.1913
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
196314 (current)	2017-05-06	cif/ Updating files of 1543756, 1543757, 1543758, 1543759, 1543760, 1543761, 1543762 Original log message: Adding full bibliography for 1543756--1543762.cif.	1543757.cif
191530	2017-02-04	cif/ Updating files of 1543756, 1543757, 1543758, 1543759, 1543760, 1543761, 1543762 Original log message: Adding full bibliography for 1543756--1543762.cif.	1543757.cif
184768	2016-08-02	cif/ Adding structures of 1543756, 1543757, 1543758, 1543759, 1543760, 1543761, 1543762 via cif-deposit CGI script.	1543757.cif