Crystallography Open Database

Information card for entry 4025514

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Structure parameters

Formula	C9 H21 N O6
Calculated formula	C9 H21 N O6
SMILES	OCC(N(C(CO)CO)C(CO)CO)CO
Title of publication	An Acyclic Trialkylamine Virtually Planar at Nitrogen. Some Chemical Consequences of Nitrogen Planarity
Authors of publication	Yuanping Jie; Peter Livant; Hui Li; Minmin Yang; Wei Zhu; Vince Cammarata; Philip Almond; Tyler Sullens; Yu Qin; Eric Bakker
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	4472 - 4479
a	10.915 ± 0.002 Å
b	8.91 ± 0.0018 Å
c	23.635 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2298.6 ± 0.8 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1009
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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