Crystallography Open Database

Information card for entry 2006090

2006089 << 2006090 >> 2006091

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Coordinates	2006090.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,4-Diazabicyclo[2.2.2]octane‒1,3,5-benzenetricarboxylic acid (1/1). .
Formula	C15 H18 N2 O6
Calculated formula	C15 H18 N2 O6
SMILES	c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)[O-].[NH+]12CCN(CC1)CC2
Title of publication	Molecular Tiling in the 1:1 Adduct of 1,4-Diazabicyclo[2.2.2]octane and 1,3,5-Benzenetricarboxylic Acid
Authors of publication	Meehan, Paul R.; Ferguson, George; Glidewell, Christopher; Patterson, Iain L.J.
Journal of publication	Acta Crystallographica Section C
Year of publication	1997
Journal volume	53
Journal issue	5
Pages of publication	628 - 631
a	11.2525 ± 0.0011 Å
b	7.095 ± 0.0012 Å
c	18.612 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1485.9 ± 0.3 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 1 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0912
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for all reflections	0.1531
Weighted residual factors for significantly intense reflections	0.1407
Goodness-of-fit parameter for all reflections	1.06
Goodness-of-fit parameter for significantly intense reflections	1.288
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MolybdenumKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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