Crystallography Open Database

Information card for entry 4026135

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Structure parameters

Formula	C69 H60 N12 O6
Calculated formula	C69 H60 N12 O6
SMILES	c1cc2ccc1Oc1nc(nc(N(CC)CC)n1)Oc1ccc(cc1)c1cc3cc(c1)c1ccc(Oc4nc(nc(N(CC)CC)n4)Oc4ccc(cc4)c4cc2cc(c4)c2ccc(Oc4nc(N(CC)CC)nc(n4)Oc4ccc3cc4)cc2)cc1
Title of publication	Synthesis and Functionalization of Heteroatom-Bridged Bicyclocalixaromatics, Large Molecular Triangular Prisms with Electron-Rich and -Deficient Aromatic Interiors
Authors of publication	Muhammad Moazzam Naseer; De-Xian Wang; Liang Zhao; Zhi-Tang Huang; Mei-Xiang Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	1804 - 1813
a	18.845 ± 0.005 Å
b	13.192 ± 0.003 Å
c	19.392 ± 0.005 Å
α	90°
β	117.468 ± 0.003°
γ	90°
Cell volume	4277.4 ± 1.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0817
Residual factor for significantly intense reflections	0.0644
Weighted residual factors for significantly intense reflections	0.1842
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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