Crystallography Open Database

Information card for entry 4035160

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Structure parameters

Formula	C26.5 H31 Cl N10 O4
Calculated formula	C26.5 H31 Cl N10 O4
SMILES	O1c2cccc(Oc3nc(OCCCC)nc(n3)NNc3cccc(NNc4nc(OCCCC)nc1n4)c3)c2.ClCCl
Title of publication	Synthesis and Structure of Functionalized Homo Heteracalix[2]arene[2]triazines: Effect of All Heteroatom Bridges on Macrocyclic Conformation.
Authors of publication	Liang, Dong-Dong; Wang, Mei-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	6
Pages of publication	3316 - 3324
a	9.626 ± 0.003 Å
b	14.735 ± 0.004 Å
c	20.914 ± 0.006 Å
α	90°
β	89.996 ± 0.004°
γ	90°
Cell volume	2966.4 ± 1.5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1111
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.2404
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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