Crystallography Open Database

Information card for entry 8103232

Preview

Coordinates	8103232.cif

Structure parameters

Formula	C7 H11 Cl N4 O S
Calculated formula	C7 H11 Cl N4 O S
SMILES	c1(cccc[nH+]1)/C=N/NC(=S)N.[Cl-].O
Title of publication	Crystal structure of pyridine-2-carbaldehyde thiosemicarbazonium chloride hydrate, [C7H9N4S]Cl • H2O
Authors of publication	Ning Ma; Ye Wang; Bao-Ming Ji
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	4
Pages of publication	463
a	4.9525 ± 0.0009 Å
b	13.859 ± 0.002 Å
c	15.799 ± 0.003 Å
α	90°
β	98.011 ± 0.002°
γ	90°
Cell volume	1073.8 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0665
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0822
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103232.cif
176728	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 8.	8103232.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103232.cif
32574	2012-02-09	../uploads/cif-deposit/cod/cif Adding structures of 8103232 via cif-deposit CGI script.	8103232.cif