Crystallography Open Database

Information card for entry 1563419

Preview

Coordinates	1563419.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H38 F15 N7 O Pd
Calculated formula	C66 H38 F15 N7 O Pd
SMILES	c12=C(c3n4[Pd]56n7c(=C(c8c(F)c(F)c(c(F)c8F)F)c4cc3)ccc7=C(c3ccc(C(=O)c([n]15)cc2)n63)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1cc2c3c4c5c(cccc5N(c5cccc([n+](c3c1)CCC)c45)CCC)N2CCC
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	8.8987 ± 0.0002 Å
b	18.572 ± 0.0005 Å
c	32.3929 ± 0.0008 Å
α	90°
β	90.213 ± 0.002°
γ	90°
Cell volume	5353.4 ± 0.2 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	0.1528
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2039
Weighted residual factors for all reflections included in the refinement	0.2495
Goodness-of-fit parameter for all reflections included in the refinement	0.966
Diffraction radiation wavelength	0.78192 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.	1563419.cif