Information card for entry 7201939

Structure parameters

• Formula: C102 H42 Au2 Cl2 O6 P2
• Calculated formula: C102 H42 Au2 Cl2 O6 P2
• SMILES: c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c%11c%12c%13c%14c%15c%12c%12c%16c%17c%15c%15c%18c%14c%14c%19c%13c%13c%11c8c2c7c%13c%19c6c2c1c1c5c5c6c4c3c(c6c%17c%15c5c1c%18c%142)c%16c9c%10%12.[Au](Cl)[P](c1ccc(OC)cc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.O(c1ccc([P]([Au]Cl)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Intermolecular forces in intercluster compounds consisting of gold clusters and fullerides and in a series of model compounds C60·2(PR3)AuCl
• Authors of publication: Schulz-Dobrick, Martin; Jansen, Martin
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 661
• a: 10.8831 ± 0.0003 Å
• b: 19.0041 ± 0.0006 Å
• c: 16.5771 ± 0.0005 Å
• α: 90°
• β: 90.243 ± 0.001°
• γ: 90°
• Cell volume: 3428.5 ± 0.18 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0587
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No