Crystallography Open Database

Information card for entry 7129339

Preview

Coordinates	7129339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 N2 O6
Calculated formula	C12 H24 N2 O6
SMILES	O=C1N(CCC1)[C@H](C)CCN1C(=O)CCC1.OO.OO
Title of publication	Structure and hydration of polyvinylpyrrolidone-hydrogen peroxide
Authors of publication	Chambers, Luke I.; Yufit, Dimitrii S.; Fox, Mark A.; Musa, Osama; Steed, Jonathan W.
Journal of publication	Chemical Communications
Year of publication	2021
a	6.87 ± 0.0002 Å
b	15.0114 ± 0.0004 Å
c	7.1364 ± 0.0002 Å
α	90°
β	105.883 ± 0.001°
γ	90°
Cell volume	707.87 ± 0.03 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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