Crystallography Open Database

Information card for entry 7218530

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Structure parameters

Formula	C22 H13 N5 S
Calculated formula	C22 H13 N5 S
SMILES	s1c(NN=C2c3c(c4c2cccc4)nc2c(cccc2)n3)nc2c1cccc2
Title of publication	NIR Sensing of Zn(II) and Subsequent Dihydrogen Phosphate Detection by a Benzothiazole Functionalized Ninhydrin Based Receptor
Authors of publication	Gogoi, Abhijit; Das, Gopal
Journal of publication	RSC Adv.
Year of publication	2014
a	9.9373 ± 0.0012 Å
b	13.5639 ± 0.0016 Å
c	13.742 ± 0.0017 Å
α	90°
β	102.302 ± 0.006°
γ	90°
Cell volume	1809.7 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1315
Weighted residual factors for all reflections included in the refinement	0.1517
Goodness-of-fit parameter for all reflections included in the refinement	0.92
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218530.cif
180516	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85.	7218530.cif
125537	2014-10-18	cif/ Adding structures of 7218530 via cif-deposit CGI script.	7218530.cif