Crystallography Open Database

Information card for entry 7240327

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Structure parameters

Formula	C22 H29 N3 O4 S Zn
Calculated formula	C22 H29 N3 O4 S Zn
SMILES	[Zn]12(OC(=O)C)([OH]c3c(C[NH]2CC(C[NH]1Cc1ccccc1O)(C)C)cccc3)N=C=S
Title of publication	A theoretical insight on the rigid hydrogen-bonded network in the solid state structure of two zinc(ii) complexes and their strong fluorescence behaviors
Authors of publication	Mondal, Ipsita; Basak, Tanmoy; Banerjee, Snehasis; Chattopadhyay, Shouvik
Journal of publication	CrystEngComm
Year of publication	2020
a	11.3882 ± 0.0012 Å
b	17.9996 ± 0.0019 Å
c	11.8463 ± 0.0015 Å
α	90°
β	108.327 ± 0.004°
γ	90°
Cell volume	2305.1 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.1805
Goodness-of-fit parameter for all reflections included in the refinement	1.139
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240327.cif
250872	2020-04-17	cif/ Adding structures of 7240326, 7240327 via cif-deposit CGI script.	7240327.cif