Crystallography Open Database

Information card for entry 1563422

Preview

Coordinates	1563422.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H42 F15 N7 O2
Calculated formula	C66 H42 F15 N7 O2
SMILES	C1(c2ccc(C(=c3[n-]c(=C(c4ccc(C(=c5ccc1n5)c1c(c(c(c(c1F)F)F)F)F)[nH]4)c1c(c(c(c(c1F)F)F)F)F)cc3)c1c(c(c(c(c1F)F)F)F)F)[nH]2)=O.c12c3c4cccc3[n+](c3c1c(ccc3)N(c1c2c(ccc1)N4CCC)CCC)CCC.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	7.389 ± 0.002 Å
b	13.345 ± 0.004 Å
c	26.551 ± 0.008 Å
α	103.059 ± 0.004°
β	93.168 ± 0.004°
γ	93.947 ± 0.004°
Cell volume	2537.6 ± 1.3 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1039
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1752
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.7829 Å
Diffraction radiation type	Synchrotron
Has coordinates	Yes
Has disorder	No
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.	1563422.cif