Crystallography Open Database

Information card for entry 7057506

Preview

Coordinates	7057506.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	5.2976 ± 0.0005 Å
b	13.2046 ± 0.0013 Å
c	15.2907 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1069.63 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.0689
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7057506.html