Information card for entry 7003754

Structure parameters

• Formula: C116 H100 Br8 Cd4 Fe4 N8 O4 P4
• Calculated formula: C116 H100 Br8 Cd4 Fe4 N8 O4 P4
• SMILES: [O]1=C([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([P](c4ccccc4)(c4ccccc4)[Cd](Br)(Br)Br)[cH]2[cH]7[cH]8[cH]93)NCc2[n]([Cd]341([O]=C([c]15[cH]6[cH]7[cH]8[cH]1[Fe]19%10%115678[c]5([cH]1[cH]9[cH]%10[cH]%115)P(c1ccccc1)c1ccccc1)NCc1cccc[n]41)[Br][Cd]14([O]=C([c]56[cH]7[cH]8[cH]9[cH]5[Fe]5%10%11%126789[c]6([cH]5[cH]%10[cH]%11[cH]%126)P(c5ccccc5)c5ccccc5)NCc5cccc[n]15)([O]=C([c]15[cH]6[cH]7[cH]8[cH]1[Fe]19%10%115678[c]5([P](c6ccccc6)(c6ccccc6)[Cd](Br)(Br)Br)[cH]1[cH]9[cH]%10[cH]%115)NCc1cccc[n]41)[Br]3)cccc2
• 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: 14.6296 ± 0.0002 Å
• b: 14.7954 ± 0.0003 Å
• c: 16.0664 ± 0.0003 Å
• α: 106.792 ± 0.0009°
• β: 115.194 ± 0.001°
• γ: 99.039 ± 0.001°
• Cell volume: 2850.77 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No