Crystallography Open Database

Information card for entry 7062319

Preview

Coordinates	7062319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N3 S
Calculated formula	C13 H13 N3 S
SMILES	S=C(Nc1ccccc1)NCc1ccncc1
Title of publication	Assemblies of salts of urea and thiourea derivatives and release of hosts from composites with calcium oxide
Authors of publication	Brahma, Rinki; Baruah, Jubaraj Bikash
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	13
Pages of publication	6211 - 6223
a	5.916 ± 0.0004 Å
b	22.1005 ± 0.0016 Å
c	9.9693 ± 0.0005 Å
α	90°
β	100.216 ± 0.006°
γ	90°
Cell volume	1282.79 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0645
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.0614
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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