Crystallography Open Database

Information card for entry 1571798

Preview

Coordinates	1571798.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H59 Cl4 N9
Calculated formula	C63 H59 Cl4 N9
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	10.7069 ± 0.0007 Å
b	16.7483 ± 0.0006 Å
c	31.0611 ± 0.0012 Å
α	90°
β	91.717 ± 0.004°
γ	90°
Cell volume	5567.4 ± 0.5 Å³
Cell temperature	99.9 ± 0.5 K
Ambient diffraction temperature	99.9 ± 0.5 K
Number of distinct elements	4
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	0.0916
Residual factor for significantly intense reflections	0.0729
Weighted residual factors for significantly intense reflections	0.1843
Weighted residual factors for all reflections included in the refinement	0.1975
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1571798.cif
292260	2024-06-08	cif/ Adding structures of 1571798, 1571799, 1571800 via cif-deposit CGI script.	1571798.cif