Crystallography Open Database

Information card for entry 4023910

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Structure parameters

Formula	C36 H50 N4 O6
Calculated formula	C36 H50 N4 O6
SMILES	O=C(Nc1c(OCC(C)C)cc(OCC(C)C)c(NC(=O)c2c(OCCCC)ccc(N)c2)c1)c1cc(N)ccc1OCCCC
Title of publication	Hydrogen Bonding-Directed Multicomponent Dynamic Covalent Assembly of Mono- and Bimacrocycles. Self-Sorting and Macrocycle Exchange
Authors of publication	Jian-Bin Lin; Xiao-Na Xu; Xi-Kui Jiang; Zhan-Ting Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	9403 - 9410
a	11.5622 ± 0.0013 Å
b	12.7845 ± 0.0014 Å
c	13.3244 ± 0.0015 Å
α	67.745 ± 0.002°
β	71.964 ± 0.002°
γ	80.985 ± 0.002°
Cell volume	1731.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.108
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1655
Weighted residual factors for all reflections included in the refinement	0.1897
Goodness-of-fit parameter for all reflections included in the refinement	0.904
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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