Information card for entry 2234026

Structure parameters

• Chemical name: {3,3'-Bis[(anthracen-9-yl)methyl]-1,1'-[(ethane-1,2-diyldioxy)bis(ethane- 1,2-diyl)]bis(imidazol-2-ylidene)}mercury(II) bis(hexafluoridophosphate) acetonitrile disolvate
• Formula: C46 H44 F12 Hg N6 O2 P2
• Calculated formula: C46 H44 F12 Hg N6 O2 P2
• SMILES: C12N(C=CN1Cc1c3ccccc3cc3c1cccc3)CCOCCOCCN1C(=[Hg]=2)N(C=C1)Cc1c2ccccc2cc2ccccc12.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: {3,3'-Bis[(anthracen-9-yl)methyl]-1,1'-[(ethane-1,2-diyldioxy)bis(ethane-1,2-diyl)]bis(imidazol-2-ylidene)}mercury(II) bis(hexafluoridophosphate) acetonitrile disolvate
• Authors of publication: Wang, Jun-Wen; Guo, Yue; Dong, Gui-Ying; Gu, Yu; Bai, Di-Si
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m302
• a: 19.774 ± 0.005 Å
• b: 9.774 ± 0.003 Å
• c: 24.25 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4687 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1169
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes