Crystallography Open Database

Information card for entry 1563421

Preview

Coordinates	1563421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H44 F15 N5 O Pt
Calculated formula	C54 H44 F15 N5 O Pt
SMILES	C1(c2ccc3C(=c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Pt](n67)(n45)n23)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)=O.C(CCC)[N+](CCCC)(CCCC)CCCC
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	8.1911 ± 0.0016 Å
b	22.065 ± 0.004 Å
c	25.559 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	4619.4 ± 1.5 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0846
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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.	1563421.cif