Crystallography Open Database

Information card for entry 8106605

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Coordinates	8106605.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H12 Br2 N4 O7 Zn
Calculated formula	C20 H12 Br2 N4 O7 Zn
SMILES	Brc1cc(N(=O)=O)c2O[Zn]34([OH2])Oc5c(C=[N]4c4c([N]3=Cc2c1)cccc4)cc(Br)cc5N(=O)=O
Title of publication	Crystal structure of monoaqua-[6,6′-((1E,1′E)-(1,2-phenylene bis(azanylylidene))bis(methanylylidene))bis(4-bromo-2-nitrophenolato-κ4 N,N′,O,O′)]zinc(II), C20H12Br2N4O7Zn
Authors of publication	Hong, Yong; Xu, Shijuan; Liu, Wei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	571 - 572
a	22.593 ± 0.007 Å
b	7.22 ± 0.002 Å
c	26.225 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	4278 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1449
Residual factor for significantly intense reflections	0.0757
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1666
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
280638 (current)	2023-01-27	cif/ Adding structures of 8106605 via cif-deposit CGI script.	8106605.cif