Crystallography Open Database

Information card for entry 7057680

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Coordinates	7057680.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H12 N2 O4
Calculated formula	C10 H12 N2 O4
Title of publication	Structural reorganization in a hydrogen-bonded organic framework
Authors of publication	Castells-Gil, Javier; Padial, Natalia M.; Martí-Gastaldo, Carlos
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	19
Pages of publication	16138
a	6.1091 ± 0.0003 Å
b	8.281 ± 0.0006 Å
c	11.0256 ± 0.0007 Å
α	74.836 ± 0.006°
β	87.904 ± 0.005°
γ	88.263 ± 0.005°
Cell volume	537.87 ± 0.06 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 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	0.0556
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1102
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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