Crystallography Open Database

Information card for entry 7224710

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Structure parameters

Common name	5-NTT1
Formula	C15 H13 N3 O2 S2
Calculated formula	C15 H13 N3 O2 S2
SMILES	c1(ccc(c2c(c3ccccc3)nc(N(C)C)s2)s1)N(=O)=O
Title of publication	Fluorophores Based on a Minimal Thienylthiazole Core: Towards Multifunctional Materials with Solid State Red Emissions, Solvatochromism and AIE Behaviour
Authors of publication	Radhakrishnan, Rakesh; Kumaran, Sreejalekshmi Girija
Journal of publication	RSC Adv.
Year of publication	2016
a	5.9198 ± 0.0012 Å
b	15.753 ± 0.003 Å
c	16.19 ± 0.003 Å
α	90°
β	91.91 ± 0.03°
γ	90°
Cell volume	1509 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0844
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1152
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7224710.cif
179723	2016-03-25	cif/ Adding structures of 7224710, 7224711, 7224712 via cif-deposit CGI script.	7224710.cif