Crystallography Open Database

Information card for entry 4309038

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Structure parameters

Formula	C10 H12 N4 O5
Calculated formula	C10 H12 N4 O5
SMILES	[O-]C(=O)C(C(c1[nH]cc[nH+]1)c1[nH]cc[nH+]1)C(=O)[O-].O
Title of publication	Structural, Magnetic, and Spectroscopic Comparative Studies on Four New Derivatives of DIMMAL (2-Di1H-2-imidazolylmethylmalonate): A Novel Generator of Multidimensional Networks
Authors of publication	Hugo Núñez; Lucía Soto; Juan Server-Carrió; Julia García-Lozano; Amparo Sancho; Rafael Acerete; Emilio Escrivà
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	4644 - 4655
a	7.2689 ± 0.0002 Å
b	8.9484 ± 0.0002 Å
c	9.7317 ± 0.0004 Å
α	114.659 ± 0.001°
β	101.605 ± 0.001°
γ	92.855 ± 0.001°
Cell volume	557.12 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0577
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0936
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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