Crystallography Open Database

Information card for entry 4505317

Preview

Coordinates	4505317.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N2 O2
Calculated formula	C14 H16 N2 O2
SMILES	O=C1C2(C(=O)NC(N1)(CC2)C)Cc1ccccc1
Title of publication	A Systematic Study of the Relationship between Molecular and Crystal Structure among 3,5-Diazabicyclo[2.2.2]octane-2,6-diones
Authors of publication	Brewer, Jason T.; Parkin, Sean; Grossman, Robert B.
Journal of publication	Crystal Growth & Design
Year of publication	2004
Journal volume	4
Journal issue	3
Pages of publication	591
a	11.627 ± 0.0005 Å
b	9.5935 ± 0.0005 Å
c	12.1741 ± 0.0005 Å
α	90°
β	117.99 ± 0.002°
γ	90°
Cell volume	1199.1 ± 0.1 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 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	0.0651
Residual factor for significantly intense reflections	0.0443
Weighted residual factors for significantly intense reflections	0.0844
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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