Crystallography Open Database

Information card for entry 2101982

2101981 << 2101982 >> 2101983

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Coordinates	2101982.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- 3,5-dihydroxybenzoic acid (1/2)
Formula	C30 H48 N4 O8
Calculated formula	C30 H48 N4 O8
SMILES	C(=O)([O-])c1cc(O)cc(O)c1.C1C[NH2+]C(C[C@@H](C)NCC[NH2+]C(C[C@@H](N1)C)(C)C)(C)C.C(=O)([O-])c1cc(O)cc(O)c1
Title of publication	<i>meso</i>-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane as a building block in supramolecular chemistry; salts formed with 2,2'-biphenol, 4,4'-biphenol, 4,4'-thiodiphenol, 4,4'-sulfonyldiphenol, 3- and 4-hydroxybenzoic acids, 3,5-dihydroxybenzoic acid and phenylphosphonic acid; supramolecular structures in zero, one, two and three dimensions
Authors of publication	Gregson, Richard M.; Glidewell, Christopher; Ferguson, George; Lough, Alan J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	1
Pages of publication	39 - 57
a	8.9162 ± 0.0013 Å
b	11.8903 ± 0.001 Å
c	14.5229 ± 0.0018 Å
α	90°
β	100.419 ± 0.007°
γ	90°
Cell volume	1514.3 ± 0.3 Å³
Cell temperature	294 ± 1 K
Ambient diffraction temperature	294 ± 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	0.0609
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for all reflections included in the refinement	0.1116
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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