Crystallography Open Database

Information card for entry 4026134

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Structure parameters

Formula	C61 H38 Cl3 N9 O7
Calculated formula	C61 H38 Cl3 N9 O7
SMILES	Clc1nc2Oc3ccc(c4cc5cc(c4)c4ccc(Oc6nc(Oc7ccc(c8cc(cc(c8)c8ccc(Oc(n2)n1)cc8)c1ccc(Oc2nc(Oc8ccc5cc8)nc(Cl)n2)cc1)cc7)nc(Cl)n6)cc4)cc3.O1CCCC1
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	12.2358 ± 0.0013 Å
b	22.538 ± 0.002 Å
c	18.847 ± 0.0019 Å
α	90°
β	95.309 ± 0.006°
γ	90°
Cell volume	5175.1 ± 0.9 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 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	0.157
Residual factor for significantly intense reflections	0.1143
Weighted residual factors for significantly intense reflections	0.3147
Weighted residual factors for all reflections included in the refinement	0.3691
Goodness-of-fit parameter for all reflections included in the refinement	1.158
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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