Crystallography Open Database

Information card for entry 2102195

Preview

Coordinates	2102195.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	meso-5,5,7,12,12,14-Hexamethyl-1,4,8,11-tetraazacyclotetradecane–3,5- dinitrobenzoic acid(1/2)
Formula	C30 H44 N8 O12
Calculated formula	C30 H44 N8 O12
SMILES	C1C[NH2+]C(C[C@@H](C)NCC[NH2+]C(C[C@@H](N1)C)(C)C)(C)C.[O-]C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.N(=O)(=O)c1cc(cc(N(=O)=O)c1)C(=O)[O-]
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	8.7336 ± 0.0003 Å
b	10.9388 ± 0.0003 Å
c	11.0284 ± 0.0003 Å
α	114.58 ± 0.0017°
β	91.966 ± 0.0018°
γ	111.674 ± 0.0018°
Cell volume	868.09 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1329
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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