Crystallography Open Database

Information card for entry 7226407

Preview

Coordinates	7226407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N3 S2
Calculated formula	C15 H13 N3 S2
SMILES	S=C(Nc1c2c(ccc1)cccc2)Nc1scc(C)n1
Title of publication	Conformational adjustments over synthons of urea and thiourea based assemblies
Authors of publication	Phukan, Nithi; Baruah, Jubaraj B.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	40
Pages of publication	7753
a	7.6645 ± 0.0006 Å
b	7.8706 ± 0.0007 Å
c	12.6909 ± 0.0012 Å
α	107.745 ± 0.006°
β	99.244 ± 0.007°
γ	97.038 ± 0.006°
Cell volume	707.6 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.1056
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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