Crystallography Open Database

Information card for entry 4110758

Preview

Coordinates	4110758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 N2 O5
Calculated formula	C13 H14 N2 O5
SMILES	O=NC1(OC(=O)c2ccc(N(=O)=O)cc2)CCCCC1
Title of publication	Hydrolysis of Acyloxy Nitroso Compounds Yields Nitroxyl (HNO)
Authors of publication	Xin Sha; T. Scott Isbell; Rakesh P. Patel; Cynthia S. Day; S. Bruce King
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	9687 - 9692
a	6.21 ± 0.003 Å
b	11.183 ± 0.005 Å
c	19.13 ± 0.008 Å
α	90°
β	90.723 ± 0.007°
γ	90°
Cell volume	1328.4 ± 1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0631
Weighted residual factors for significantly intense reflections	0.1649
Weighted residual factors for all reflections included in the refinement	0.1767
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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