Crystallography Open Database

Information card for entry 4505184

Preview

Coordinates	4505184.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H10 Cl2 N4 O4
Calculated formula	C6 H10 Cl2 N4 O4
SMILES	C1(Cl)=C([O-])C(=O)C(=C([O-])C1=O)Cl.N[NH3+].N[NH3+]
Title of publication	Acid/Base versus Redox Reaction−The Case of Chloranilic Acid and Hydrazine: A Supramolecular Decision?
Authors of publication	Kühl, Olaf; Goutal, Sigrid
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1875
a	7.707 ± 0.001 Å
b	4.869 ± 0.001 Å
c	13.3 ± 0.001 Å
α	90°
β	99.946 ± 0.01°
γ	90°
Cell volume	491.59 ± 0.13 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	5
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	0.0263
Residual factor for significantly intense reflections	0.0222
Weighted residual factors for significantly intense reflections	0.0576
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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
179586 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51.	4505184.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505184.cif
50202	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505184 via cif-deposit CGI script.	4505184.cif