Crystallography Open Database

Information card for entry 2101957

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Structure parameters

Chemical name	meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetra- azacyclotetradecane–terephthalic acid–water (1/1/6)
Formula	C24 H54 N4 O10
Calculated formula	C24 H54 N4 O10
SMILES	C1CNC(C[C@@H](C)[NH2+]CCNC(C[C@@H]([NH2+]1)C)(C)C)(C)C.O.O.O.c1(C(=O)[O-])ccc(cc1)C(=O)[O-].O.O.O
Title of publication	Two different three-dimensional hydrogen-bonded framework structures in two hydrated adducts <i>meso</i>-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane–terephthalic acid–water (1/1/4) and (1/1/6)
Authors of publication	Lough, Alan J.; Gregson, Richard M.; Ferguson, George; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	1
Pages of publication	85 - 93
a	8.1772 ± 0.0003 Å
b	12.3974 ± 0.0004 Å
c	16.8804 ± 0.0005 Å
α	90°
β	116.231 ± 0.002°
γ	90°
Cell volume	1535.04 ± 0.09 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 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	0.0534
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.1077
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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