Information card for entry 7717281

Structure parameters

• Formula: C19 H12 Mo N3 O3.5 S3.5
• Calculated formula: C19 H12 Mo N3 O3.5 S3.5
• Title of publication: Monolayers of a Thiacalix[3]pyridine-Supported Molybdenum(0) Tricarbonyl Complex on Au(111): Characterisation with Surface Spectroscopy and Scanning Tunneling Microscopy
• Authors of publication: Clausen, Kai Uwe; Meng, Xiangzhi; Reisig, Katrin; Nather, Christian; Strunskus, Thomas; Berndt, Richard; Tuczek, Felix
• Journal of publication: Dalton Transactions
• Year of publication: 2024
• a: 33.1665 ± 0.0002 Å
• b: 10.3212 ± 0.0001 Å
• c: 12.4527 ± 0.0001 Å
• α: 90°
• β: 109.427 ± 0.001°
• γ: 90°
• Cell volume: 4020.09 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No