Information card for entry 7119344

Structure parameters

• Formula: C80 H116 As2 S4 Zr2
• Calculated formula: C80 H116 As2 S4 Zr2
• SMILES: [cH]12[c]3(C(C)(C)C)[cH]4[cH]([C]15C(C)(C)C)[Zr]123456789([c]2([cH]6[c]7([cH]8[cH]92)C(C)(C)C)C(C)(C)C)S[As](S1)[As]1S[Zr]23456789(S1)([cH]1[c]2([cH]3[c]4([cH]15)C(C)(C)C)C(C)(C)C)[c]1([cH]6[c]7([cH]8[cH]19)C(C)(C)C)C(C)(C)C.c1ccccc1C.c1ccccc1C.c1ccccc1C.c1ccccc1C
• Title of publication: Transformation of nortricyclane type cage compounds P4S3, P4Se3 and As4S3 by [Cp''2Zr(CO)2].
• Authors of publication: Seitz, A. E.; Heinl, V.; Timoshkin, A. Y.; Scheer, M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 6
• Pages of publication: 1172 - 1175
• a: 12.6043 ± 0.0002 Å
• b: 12.6538 ± 0.0002 Å
• c: 24.3651 ± 0.0004 Å
• α: 90°
• β: 95.3864 ± 0.0015°
• γ: 90°
• Cell volume: 3868.89 ± 0.11 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0444
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No