Crystallography Open Database

Information card for entry 1501708

Preview

Coordinates	1501708.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 N3 O2 S
Calculated formula	C10 H13 N3 O2 S
SMILES	S=C(N/N=C/c1c(OC)ccc(OC)c1)N
Title of publication	Evidence for side-chain π-delocalization in a planar substituted benzene: an experimental and theoretical charge density study on 2,5-dimethoxybenzaldehyde thiosemicarbazone.
Authors of publication	Farrugia, Louis J.; Khalaji, Aliakbar Dehno
Journal of publication	The journal of physical chemistry. A
Year of publication	2011
Journal volume	115
Journal issue	45
Pages of publication	12512 - 12522
a	11.0859 ± 0.0001 Å
b	13.0805 ± 0.0001 Å
c	15.8132 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2293.06 ± 0.04 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.022
Weighted residual factors for all reflections included in the refinement	0.024
Goodness-of-fit parameter for all reflections included in the refinement	1.394
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

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1501708.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501708.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501708.cif
35057	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501708 via cif-deposit CGI script.	1501708.cif