Crystallography Open Database

Information card for entry 2311796

Preview

Coordinates	2311796.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2b
Formula	C20 H22 Br2 Hg N2 O4
Calculated formula	C20 H22 Br2 Hg N2 O4
SMILES	Br[Hg](Br)([n]1ccc(C(=C(\C)O)/C(=O)C)cc1)[n]1ccc(C(=C(\C)O)/C(=O)C)cc1
Title of publication	3-(Pyridin-4-yl)acetylacetone: a donor ligand towards mercury(II) halides and a versatile linker for complex materials.
Authors of publication	Truong, Khai Nghi; Merkens, Carina; Englert, Ulli
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	981 - 991
a	26.6909 ± 0.0015 Å
b	6.5248 ± 0.0004 Å
c	16.07 ± 0.0009 Å
α	90°
β	126.946 ± 0.001°
γ	90°
Cell volume	2236.7 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0227
Residual factor for significantly intense reflections	0.0205
Weighted residual factors for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.0454
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
246108 (current)	2019-12-26	cif/ Adding structures of 2311793, 2311794, 2311795, 2311796, 2311797, 2311798, 2311799 via cif-deposit CGI script.	2311796.cif