Crystallography Open Database

Information card for entry 2012900

2012899 << 2012900 >> 2012901

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Coordinates	2012900.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	1,4-diazoniabicyclo[2.2.2]octane-N-[(hydroxyphosphinato)methyl]iminiodiacetate -water (1/1/1.5
Formula	C11 H25 N3 O8.5 P
Calculated formula	C11 H25 N3 O8.5 P
SMILES	[P](=O)(O)([O-])C[NH+](CC(=O)[O-])CC(=O)[O-].[NH+]12CC[NH+](CC1)CC2.O.O
Title of publication	Self-assembled hydrogen-bonded bilayers in 1,4-diazabicyclo[2.2.2]octane–<i>N</i>-(phosphonomethyl)iminodiacetic acid–water (1/1/1.5)
Authors of publication	Bowes, Katharine F.; Ferguson, George; Glidewell, Christopher; Lough, Alan J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	8
Pages of publication	o467 - o469
a	14.1042 ± 0.0005 Å
b	7.056 ± 0.0003 Å
c	16.4004 ± 0.0007 Å
α	90°
β	90.113 ± 0.0018°
γ	90°
Cell volume	1632.15 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.055
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.088
Weighted residual factors for all reflections included in the refinement	0.096
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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