Information card for entry 7003755

Structure parameters

• Formula: C58 H50 Br4 Fe2 Hg2 N4 O2 P2
• Calculated formula: C58 H50 Br4 Fe2 Hg2 N4 O2 P2
• SMILES: O=C([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([P]([Hg]3(Br)[Br][Hg]([P]([c]45[cH]9[cH]%10[cH]%11[cH]4[Fe]4%12%13%1459%10%11[c]5([cH]4[cH]%12[cH]%13[cH]%145)C(=O)NCc4ncccc4)(c4ccccc4)c4ccccc4)(Br)[Br]3)(c3ccccc3)c3ccccc3)[cH]1[cH]6[cH]7[cH]82)NCc1ncccc1
• Title of publication: Group-12 metal complexes with isomeric 1-(diphenylphosphino)-1′-[N-(pyridylmethyl)carbamoyl]ferrocenes: coordination polymers vs. finite multinuclear coordination assemblies
• Authors of publication: Kühnert, Janett; Císařová, Ivana; Lamač, Martin; Štěpnička, Petr
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 18
• Pages of publication: 2454 - 2464
• a: 10.6494 ± 0.0001 Å
• b: 28.7444 ± 0.0003 Å
• c: 10.0076 ± 0.0002 Å
• α: 90°
• β: 114.868 ± 0.0006°
• γ: 90°
• Cell volume: 2779.39 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No