Crystallography Open Database

Information card for entry 1571799

Preview

Coordinates	1571799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C116 H100 B2 F4 N14
Calculated formula	C116 H100 B2 F4 N14
Title of publication	The unprecedented strong paratropic ring current of a bis-Pd<sup>II</sup> complex of 5,10,23-trimesityl [28]heptaphyrin(1.1.0.0.1.0.0).
Authors of publication	Liu, Yang; Xu, Ling; Jin, Xiaorong; Yin, Bangshao; Rao, Yutao; Zhou, Mingbo; Song, Jianxin; Osuka, Atsuhiro
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	29
Pages of publication	11402 - 11407
a	11.9268 ± 0.0003 Å
b	27.7816 ± 0.0009 Å
c	16.3663 ± 0.0005 Å
α	90°
β	105.272 ± 0.003°
γ	90°
Cell volume	5231.4 ± 0.3 Å³
Cell temperature	100 ± 0.9 K
Ambient diffraction temperature	100 ± 0.9 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0894
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.1724
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
293737 (current)	2024-08-05	cif/ Updating files of 1571798, 1571799, 1571800 Original log message: Adding full bibliography for 1571798--1571800.cif.	1571799.cif
292260	2024-06-08	cif/ Adding structures of 1571798, 1571799, 1571800 via cif-deposit CGI script.	1571799.cif