Crystallography Open Database





Information card for 7150759

7150758 << 7150759 >> 7150760

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Coordinates

7150759.cif

Structure parameters

Formula - C54 H109 N6 O27.5 S3 -
Calculated formula - C54 H78 N6 O27.5 S3 -
Title of publication Selective recognition of tetrahedral dianions by a hexaaza cryptand receptor
Authors of publication Mateus, Pedro; Delgado, Rita; Brandão, Paula; Carvalho, Sílvia; Félix, Vítor
Journal of publication Organic &amp; Biomolecular Chemistry
Year of publication 2009
Journal volume 7
Journal issue 22
Pages of publication 4661 - 4673
a 12.549 ± 0.0005 Å
b 15.0384 ± 0.0006 Å
c 19.0959 ± 0.0007 Å
α 99.51 ± 0.002°
β 99.578 ± 0.002°
γ 98.598 ± 0.002°
Cell volume 3446.1 ± 0.2 Å3
Cell temperature 150 ± 2 K
Ambient diffraction temperature 150 ± 2 K
Number of distinct elements 5
Hermann-Mauguin symmetry space group P -1
Hall symmetry space group -P 1
Residual factor for all reflections 0.1114
Residual factor for observed reflections 0.0761
Weighted residual factors for the observed reflections 0.2188
Weighted residual factors for all reflections included in the refinement 0.251
Goodness-of-fit parameter for observed reflections 1.04
Diffraction radiation wavelength 0.71073 Å
Diffraction radiation type MoKα
Has coordinates Yes
Has disorder Yes
Has Fobs No

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