Crystallography Open Database

Information card for entry 4505314

Preview

Coordinates	4505314.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H10 N2 O2
Calculated formula	C7 H10 N2 O2
SMILES	C12C(=O)NC(NC1=O)(CC2)C
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	9.7 ± 0.0003 Å
b	7.43 ± 0.0002 Å
c	9.909 ± 0.0004 Å
α	90°
β	94.565 ± 0.0013°
γ	90°
Cell volume	711.89 ± 0.04 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	0.0508
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4505314.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505314.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.	4505314.cif