Crystallography Open Database

Information card for entry 4337058

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Structure parameters

Formula	C19 H18 Cl N3 O6 S
Calculated formula	C19 H18 Cl N3 O6 S
Title of publication	Fluorescent Organic Nanoparticles of Biginelli-Based Molecules: Recognition of Hg2+ and Cl- in an Aqueous Medium
Authors of publication	Ajnesh Singh; Tilak Raj; Thammarat Aree; Narinder Singh
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13830 - 13832
a	14.7153 ± 0.0004 Å
b	15.8842 ± 0.0004 Å
c	16.7459 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3914.2 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0721
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4337058.cif
179473	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/70.	4337058.cif
103125	2014-02-25	cif/ Adding structures of 4337058 via cif-deposit CGI script.	4337058.cif