Crystallography Open Database

Information card for entry 4508063

Preview

Coordinates	4508063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 N O3
Calculated formula	C16 H22 N O3
SMILES	c1ccccc1C(=O)OC1CC(C)(C)[N](C(C)(C)C1)=O
Title of publication	Modulating Crystal Packing and Magnetic Properties of Nitroxide Free Radicals by Halogen Bonding
Authors of publication	Pang, Xue; Zhao, Xiao Ran; Wang, Hui; Sun, Hao-Ling; Jin, Wei Jun
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3739
a	6.1278 ± 0.0004 Å
b	21.8261 ± 0.0013 Å
c	23.286 ± 0.0013 Å
α	90°
β	93.091 ± 0.001°
γ	90°
Cell volume	3109.9 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0707
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1377
Weighted residual factors for all reflections included in the refinement	0.1516
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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