Crystallography Open Database

Information card for entry 7226405

Preview

Coordinates	7226405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 N3 S2
Calculated formula	C15 H13 N3 S2
SMILES	S=C(Nc1sc(C)cn1)Nc1c2c(ccc1)cccc2
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	10.5847 ± 0.0006 Å
b	8.8751 ± 0.0005 Å
c	16.2063 ± 0.0009 Å
α	90°
β	106.21 ± 0.006°
γ	90°
Cell volume	1461.9 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0757
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.085
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
188093 (current)	2016-11-08	cif/ Updating files of 7226405, 7226406, 7226407, 7226408, 7226409, 7226410, 7226411, 7226412, 7226413, 7226414, 7226415, 7226416 Original log message: Adding full bibliography for 7226405--7226416.cif.	7226405.cif
186102	2016-09-01	cif/ Adding structures of 7226405, 7226406, 7226407, 7226408, 7226409, 7226410, 7226411, 7226412, 7226413, 7226414, 7226415, 7226416 via cif-deposit CGI script.	7226405.cif