Crystallography Open Database

Information card for entry 4505318

Preview

Coordinates	4505318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N2 O2
Calculated formula	C14 H16 N2 O2
SMILES	C12(C(=O)NC(NC1=O)(CC2)CC)c1ccccc1
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	10.525 ± 0.0003 Å
b	10.602 ± 0.0003 Å
c	11.552 ± 0.0003 Å
α	98.285 ± 0.0011°
β	91.303 ± 0.0011°
γ	109.832 ± 0.0012°
Cell volume	1196.38 ± 0.06 Å³
Cell temperature	90 ± 0.2 K
Ambient diffraction temperature	90 ± 0.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1104
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179588 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53.	4505318.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505318.cif
51383	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4505309, 4505310, 4505311, 4505312, 4505313, 4505314, 4505315, 4505316, 4505317, 4505318 via cif-deposit CGI script.	4505318.cif