Crystallography Open Database

Information card for entry 2102196

Preview

Coordinates	2102196.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane–5- hydroxyisophthalic acid–water (1/1/1)
Formula	C24 H44 N4 O6
Calculated formula	C24 H44 N4 O6
Title of publication	Adducts of <i>meso</i> and racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane with trigonally trisubstituted benzene carboxylic acids: supramolecular structures in one and two dimensions
Authors of publication	Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	6
Pages of publication	1054 - 1062
a	11.876 ± 0.0005 Å
b	13.8395 ± 0.0006 Å
c	15.8571 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2606.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1169
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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