Crystallography Open Database

Information card for entry 2102228

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Structure parameters

Chemical name	Cyclam/3-hydroxybenzoic acid/water (1/2/2)
Formula	C24 H40 N4 O8
Calculated formula	C24 H40 N4 O8
SMILES	[NH2+]1CCNCCC[NH2+]CCNCCC1.[O-]C(=O)c1cc(O)ccc1.[O-]C(=O)c1cc(O)ccc1.O.O
Title of publication	Adducts of 1,4,8,11-tetraazacyclotetradecane with carboxylic acids: hydrogen-bonded supramolecular structures in two or three dimensions
Authors of publication	Zakaria, Choudhury M.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2004
Journal volume	60
Journal issue	1
Pages of publication	65 - 75
a	9.149 ± 0.0002 Å
b	12.8557 ± 0.0004 Å
c	12.4022 ± 0.0004 Å
α	90°
β	113.854 ± 0.0019°
γ	90°
Cell volume	1334.1 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0459
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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