Crystallography Open Database

Information card for entry 1570647

Preview

Coordinates	1570647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H27 Cl F25 N4 O P Pd S2
Calculated formula	C77 H27 Cl F25 N4 O P Pd S2
Title of publication	Mono- and bis-Pd(ii) complexes of N-confused dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity modulated by Pd(ii) coordination, macrocycle contraction and ancillary ligands.
Authors of publication	Sun, Meng; Xie, Yongshu; Baryshnikov, Glib; Li, Chengjie; Sha, Feng; Wu, Xinyan; Ågren, Hans; Li, Shijun; Li, Qizhao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	6
Pages of publication	2047 - 2054
a	16.9156 ± 0.0014 Å
b	17.3251 ± 0.0016 Å
c	19.0029 ± 0.0017 Å
α	70.416 ± 0.003°
β	65.162 ± 0.002°
γ	76.985 ± 0.003°
Cell volume	4738.3 ± 0.7 Å³
Cell temperature	213 K
Ambient diffraction temperature	213 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.144
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290123 (current)	2024-03-04	cif/ Updating files of 1570646, 1570647, 1570648, 1570649, 1570650 Original log message: Adding full bibliography for 1570646--1570650.cif.	1570647.cif
288661	2024-01-04	cif/ Adding structures of 1570646, 1570647, 1570648, 1570649, 1570650 via cif-deposit CGI script.	1570647.cif