Crystallography Open Database

Information card for entry 4319885

4319884 << 4319885 >> 4319886

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Coordinates	4319885.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H149 N14 O14.5 S
Calculated formula	C86 H149 N14 O14.5 S
Title of publication	Multiple Hydrogen Bond Stabilization of a Sandwich Complex of Sulfate between Two Macrocyclic Tetraamides
Authors of publication	Md. Alamgir Hossain; José M. Llinares; Douglas Powell; Kristin Bowman-James
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2936 - 2937
a	16.299 ± 0.004 Å
b	18.902 ± 0.004 Å
c	16.313 ± 0.004 Å
α	90°
β	90.214 ± 0.006°
γ	90°
Cell volume	5026 ± 2 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 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	0.2349
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	0.708
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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