Crystallography Open Database

Information card for entry 2103806

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Structure parameters

Chemical name	1,3-trimethylenedipiperidine‒phosphonoacetic acid (1/1) methanol/water solvate
Formula	C30.7 H68 N4 O12.3 P2
Calculated formula	C30.703 H62 N4 O12.279 P2
Title of publication	Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines
Authors of publication	Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	1
Pages of publication	87 - 99
a	11.7486 ± 0.0003 Å
b	13.3913 ± 0.0004 Å
c	13.8206 ± 0.0005 Å
α	96.926 ± 0.0017°
β	109.414 ± 0.0016°
γ	105.483 ± 0.0015°
Cell volume	1923.2 ± 0.11 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.135
Residual factor for significantly intense reflections	0.0796
Weighted residual factors for significantly intense reflections	0.1965
Weighted residual factors for all reflections included in the refinement	0.2279
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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