Crystallography Open Database

Information card for entry 1570646

Preview

Coordinates	1570646.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H13 F25 N4 O S2
Calculated formula	C59 H13 F25 N4 O S2
SMILES	s1c2ccc1=c1sc(cc1)=C(c1nc(cc1)=C(C1=NC(=O)C(C(=c3[nH]c(cc3)=C(c3[nH]c(cc3)C=2c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)=C1)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
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	9.774 ± 0.01 Å
b	14.769 ± 0.014 Å
c	18.881 ± 0.019 Å
α	95.08 ± 0.03°
β	95.96 ± 0.04°
γ	92.17 ± 0.03°
Cell volume	2697 ± 5 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2084
Residual factor for significantly intense reflections	0.1215
Weighted residual factors for significantly intense reflections	0.3026
Weighted residual factors for all reflections included in the refinement	0.3407
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1570646.cif
288661	2024-01-04	cif/ Adding structures of 1570646, 1570647, 1570648, 1570649, 1570650 via cif-deposit CGI script.	1570646.cif