Crystallography Open Database

Information card for entry 1570650

Preview

Coordinates	1570650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H36 F25 N6 O P Pd2 S2
Calculated formula	C87 H36 F25 N6 O P Pd2 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	14.977 ± 0.002 Å
b	16.782 ± 0.002 Å
c	16.991 ± 0.002 Å
α	106.814 ± 0.004°
β	90.699 ± 0.005°
γ	107.905 ± 0.004°
Cell volume	3866 ± 0.8 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213.15 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.089
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1592
Weighted residual factors for all reflections included in the refinement	0.1715
Goodness-of-fit parameter for all reflections included in the refinement	1.0337
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.	1570650.cif
288661	2024-01-04	cif/ Adding structures of 1570646, 1570647, 1570648, 1570649, 1570650 via cif-deposit CGI script.	1570650.cif