Crystallography Open Database

Information card for entry 2101981

2101980 << 2101981 >> 2101982

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Coordinates	2101981.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Meso-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazayclotetradecane- phenylphosphonic acid-water (1/4/2)
Formula	C40 H68 N4 O14 P4
Calculated formula	C40 H68 N4 O14 P4
SMILES	C1C[NH2+]C(C[C@H](C)[NH2+]CC[NH2+]C(C[C@H]([NH2+]1)C)(C)C)(C)C.O.P(=O)(c1ccccc1)(O)[O-].P(=O)(O)(c1ccccc1)[O-].O.P(=O)(c1ccccc1)(O)[O-].P(=O)(c1ccccc1)(O)[O-]
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	8.7391 ± 0.0002 Å
b	26.1558 ± 0.0007 Å
c	10.7871 ± 0.0002 Å
α	90°
β	107.267 ± 0.013°
γ	90°
Cell volume	2354.57 ± 0.19 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
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	0.0563
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for all reflections included in the refinement	0.1011
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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