Information card for entry 4341261

Structure parameters

• Formula: C95 H121 Au B N8 Ni2 O4 P S3
• Calculated formula: C95 H121 Au B N8 Ni2 O4 P S3
• Title of publication: Encapsulation of the 4-mercaptobenzoate ligand by macrocyclic metal complexes: conversion of a metallocavitand to a metalloligand.
• Authors of publication: Lach, Jochen; Jeremies, Alexander; Breite, Daniel; Abel, Bernd; Mahns, Benjamin; Knupfer, Martin; Matulis, Vitaly; Ivashkevich, Oleg A.; Kersting, Berthold
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 20
• Pages of publication: 10825 - 10834
• a: 15.196 ± 0.005 Å
• b: 17.687 ± 0.005 Å
• c: 19.126 ± 0.005 Å
• α: 89.255 ± 0.005°
• β: 69.672 ± 0.005°
• γ: 73.124 ± 0.005°
• Cell volume: 4591 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No