Crystallography Open Database

Information card for entry 1563423

Preview

Coordinates	1563423.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C68 H41 F15 N8 Ni O
Calculated formula	C68 H41 F15 N8 Ni O
Title of publication	Ion-pairing π-electronic systems: ordered arrangement and noncovalent interactions of negatively charged porphyrins
Authors of publication	Sasano, Yoshifumi; Maeda, Hiromitsu; Tanaka, Hiroki; Haketa, Yohei; Kobayashi, Yoichi; Ishibashi, Yukihide; Asahi, Tsuyoshi; Morimoto, Tatsuki; Yasuda, Nobuhiro; Sato, Ryuma; Shigeta, Yasuteru
Journal of publication	Chemical Science
Year of publication	2021
a	8.493 ± 0.0004 Å
b	28.6109 ± 0.0013 Å
c	22.8426 ± 0.0009 Å
α	90°
β	96.787 ± 0.003°
γ	90°
Cell volume	5511.7 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1726
Residual factor for significantly intense reflections	0.0956
Weighted residual factors for significantly intense reflections	0.1942
Weighted residual factors for all reflections included in the refinement	0.2334
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.78192 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
266448 (current)	2021-06-15	cif/ Adding structures of 1563417, 1563418, 1563419, 1563420, 1563421, 1563422, 1563423 via cif-deposit CGI script.	1563423.cif