Crystallography Open Database

Information card for entry 4122234

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Structure parameters

Formula	C18 H8 Cl2 N6 O4
Calculated formula	C18 H8 Cl2 N6 O4
SMILES	c1cc2cc(c1)Oc1nc(nc(n1)Oc1cccc(c1)Oc1nc(nc(n1)O2)Cl)Cl
Title of publication	A General and High Yielding Fragment Coupling Synthesis of Heteroatom-Bridged Calixarenes and the Unprecedented Examples of Calixarene Cavity Fine-Tuned by Bridging Heteroatoms
Authors of publication	Wang, Mei-Xiang; Yang, Hai-Bo
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Journal issue	47
Pages of publication	15412
a	8.8228 ± 0.0007 Å
b	12.0316 ± 0.0012 Å
c	18.1669 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1928.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0703
Residual factor for significantly intense reflections	0.0288
Weighted residual factors for significantly intense reflections	0.0228
Weighted residual factors for all reflections included in the refinement	0.0256
Goodness-of-fit parameter for all reflections included in the refinement	0.554
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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