Information card for entry 4066105

Structure parameters

• Formula: C41.5 H31 Cl2 Hg2 N4 O0.5 Pd
• Calculated formula: C41.5 H31 Cl2 Hg2 N4 O0.5 Pd
• SMILES: [Pd]12([N](=Cc3ccccc13)c1ccccc1N=Cc1ccccc1[Hg]Cl)[N](c1c(N=Cc3c([Hg]Cl)cccc3)cccc1)=Cc1ccccc12.O=C(C)C
• Title of publication: Intermetallic Bonds in Metallophilic Mercuraazametallamacrocycles of Synthetic Design
• Authors of publication: Patel, Upali; Sharma, Sagar; Singh, Harkesh B.; Dey, Sandip; Jain, Vimal K.; Wolmershäuser, Gotthelf; Butcher, Ray J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 19
• Pages of publication: 4265
• a: 41.2863 ± 0.0007 Å
• b: 19.3267 ± 0.0002 Å
• c: 41.015 ± 0.0007 Å
• α: 90°
• β: 109.957 ± 0.002°
• γ: 90°
• Cell volume: 30761.7 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0985
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No