Crystallography Open Database

Information card for entry 4112311

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Coordinates	4112311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H29 Cl2 N7 O10 Zn
Calculated formula	C12 H29 Cl2 N7 O10.43 Zn
Title of publication	Synthetic Creatinine Receptor: Imprinting of a Lewis Acidic Zinc(II)cyclen Binding Site to Shape Its Molecular Recognition Selectivity
Authors of publication	Michael Subat; Andrew S. Borovik; Burkhard König
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	3185 - 3190
a	12.4683 ± 0.0007 Å
b	29.6664 ± 0.0015 Å
c	12.408 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4589.6 ± 0.4 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1322
Weighted residual factors for all reflections included in the refinement	0.1386
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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