Crystallography Open Database

Information card for entry 4022987

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Structure parameters

Formula	C38 H41 Cl6 N3 O3
Calculated formula	C38 H41 Cl6 N3 O3
SMILES	c1(c(c(c(c(c1C)CNc1cccc(c1)C(=O)C)C)CNc1cccc(c1)C(=O)C)C)CNc1cccc(c1)C(=O)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
Title of publication	Oxime-Based Receptors for Mono- and Disaccharides
Authors of publication	Monika Mazik; Arno C. Buthe
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	8319 - 8326
a	16.8041 ± 0.0011 Å
b	13.6025 ± 0.0008 Å
c	16.8563 ± 0.0011 Å
α	90°
β	90.073 ± 0.004°
γ	90°
Cell volume	3853 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0784
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1449
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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