Crystallography Open Database

Information card for entry 1563844

Preview

Coordinates	1563844.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H36 Br2 Hg N6 O6 S2
Calculated formula	C34 H36 Br2 Hg N6 O6 S2
SMILES	[Hg](Br)([n]1ccc(cc1)NC(=O)Nc1ccccc1Oc1ccccc1Oc1c(cccc1)NC(=O)Nc1cc[n]cc1)(Br)[n]1ccc(cc1)NC(=O)Nc1ccccc1Oc1ccccc1Oc1c(cccc1)NC(=O)Nc1cc[n]([Hg](Br)Br)cc1.CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O
Title of publication	Synthesis and crystal structures of metallomacrocyclic and helical Hg(II) complexes with two bis(pyridylurea) ligands
Authors of publication	Huang, Chao; Yang, Jin; Chen, Jin-Lian; Chen, Dong-Mei; Zhu, Bi-Xue
Journal of publication	Inorganica Chimica Acta
Year of publication	2018
Journal volume	483
Pages of publication	252 - 257
a	13.736 ± 0.002 Å
b	12.6224 ± 0.0017 Å
c	11.9852 ± 0.0018 Å
α	90°
β	107.038 ± 0.005°
γ	90°
Cell volume	1986.8 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0429
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
266864 (current)	2021-07-01	cif/ Adding structures of 1563843, 1563844, 1563845, 1563846 via cif-deposit CGI script.	1563844.cif