Crystallography Open Database

Information card for entry 7057507

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Coordinates	7057507.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N2 O4
Calculated formula	C10 H14 N2 O4
Title of publication	Bipolar behaviour of salt-bridges: a combined theoretical and crystallographic study
Authors of publication	Seth, Saikat Kumar; Bauzá, Antonio; Frontera, Antonio
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	14
Pages of publication	12134
a	4.932 ± 0.002 Å
b	20.575 ± 0.003 Å
c	10.644 ± 0.002 Å
α	90°
β	97.413 ± 0.002°
γ	90°
Cell volume	1071.1 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0266
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0687
Weighted residual factors for all reflections included in the refinement	0.0693
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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