Crystallography Open Database

Information card for entry 4328044

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Structure parameters

Formula	C20 H24 N10 O4 S2 Zn
Calculated formula	C20 H24 N10 O4 S2 Zn
SMILES	[Zn]1([n]2c(nccc2)[N-]S(=O)(=O)c2ccc(N)cc2)([n]2c(nccc2)N1S(=O)(=O)c1ccc(N)cc1)([NH3])[NH3]
Title of publication	Switching from Bonding to Nonbonding: Temperature-Dependent Metal Coordination in a Zinc(II) Sulfadiazine Complex
Authors of publication	Fangfang Pan; Ruimin Wang; Ulli Englert
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	769 - 771
a	13.8 ± 0.004 Å
b	12.646 ± 0.004 Å
c	14.13 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2465.9 ± 1.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0821
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4328044.cif
179383	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/80.	4328044.cif
76988	2013-03-22	cif/ Adding structures of 4328044 via cif-deposit CGI script.	4328044.cif