Crystallography Open Database

Information card for entry 7226450

Preview

Coordinates	7226450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H16 N10 O8
Calculated formula	C11 H16 N10 O8
SMILES	O=C([O-])c1cc(C(=O)O)n[nH]1.NNC(=[NH+]N)NN.OC(=O)c1cc(C(=O)O)n[nH]1
Title of publication	Structural and anti-oxidant properties of guanidinium pyrazole-3,5-dicarboxylates
Authors of publication	Packiaraj, S.; Pushpaveni, A.; Govindarajan, S.; Rawson, J. M.
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	41
Pages of publication	7978
a	8.7785 ± 0.0004 Å
b	9.7547 ± 0.0004 Å
c	10.2957 ± 0.0005 Å
α	93.527 ± 0.002°
β	101.291 ± 0.002°
γ	102.406 ± 0.002°
Cell volume	839.43 ± 0.07 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	0.0437
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.1066
Weighted residual factors for all reflections included in the refinement	0.1137
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
188074 (current)	2016-11-08	cif/ Updating files of 7226450, 7226451, 7226452, 7226453 Original log message: Adding full bibliography for 7226450--7226453.cif.	7226450.cif
186190	2016-09-06	cif/ Adding structures of 7226450, 7226451, 7226452, 7226453 via cif-deposit CGI script.	7226450.cif