Crystallography Open Database

Information card for entry 4512037

4512036 << 4512037 >> 4512038

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Structure parameters

Formula	C20 H34 N4 O4 S2
Calculated formula	C20 H34 N4 O4 S2
SMILES	c1c(C)sc(n1)N.C(CC(=O)O)CCCCCCCCC(=O)O.c1(ncc(C)s1)N
Title of publication	Combinatorial Library Approach to Realize 2-Aminothiazole-Based Two-Component Hydrogelator: A Structure–Property Correlation
Authors of publication	Yadav, Priyanka; Dutta, Pradip Kr.; Ballabh, Amar
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	11
Pages of publication	5966
a	7.8169 ± 0.0004 Å
b	7.8365 ± 0.0006 Å
c	11.4009 ± 0.0008 Å
α	73.31 ± 0.006°
β	82.018 ± 0.005°
γ	65.685 ± 0.006°
Cell volume	609.46 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0488
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1692
Goodness-of-fit parameter for all reflections included in the refinement	0.761
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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