Crystallography Open Database

Information card for entry 1548381

Preview

Coordinates	1548381.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H55 Ag5 F6 N17 O6 S2
Calculated formula	C59 H55 Ag5 F6 N17 O6 S2
SMILES	[Ag]12[Ag]3[C]41c1c(cccc1)N(C)[C]=41[Ag]4[Ag]1([n]1c5N(c6[n]7[Ag][n]8c(N(c9[n]2c(N(c2nc(N(c1ccc5)C)ccc2)C)ccc9)C)cccc8N(C)c1[n]3c(N(C)c2nc(N(c3[n]4c(N(C)c7ccc6)ccc3)C)ccc2)ccc1)C).S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Synthesis of stable polymetalated aromatic complexes through metal-macrocycle capsule-triggered cyclization.
Authors of publication	He, Xin; Xue, Yang; Li, Cui-Cui; Wang, Yuechao; Jiang, Hong; Zhao, Liang
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	6
Pages of publication	1481 - 1487
a	14.3867 ± 0.0003 Å
b	15.4794 ± 0.0003 Å
c	18.9913 ± 0.0006 Å
α	101.197 ± 0.002°
β	93.2 ± 0.002°
γ	94.368 ± 0.002°
Cell volume	4125.97 ± 0.18 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1007
Residual factor for significantly intense reflections	0.0884
Weighted residual factors for significantly intense reflections	0.2452
Weighted residual factors for all reflections included in the refinement	0.2632
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228733 (current)	2019-11-17	cif/ Updating files of 1548380, 1548381, 1548382, 1548383, 1548384, 1548385, 1548386 Original log message: Adding full bibliography for 1548380--1548386.cif.	1548381.cif
203957	2017-12-05	cif/ Adding structures of 1548380, 1548381, 1548382, 1548383, 1548384, 1548385, 1548386 via cif-deposit CGI script.	1548381.cif