Information card for entry 2022575

Structure parameters

• Chemical name: (Ferrocene-1,1'-diyl)bis(bis{2-[(dimethylamino)methyl]phenyl}phosphine selenide)
• Formula: C46 H56 Fe N4 P2 Se2
• Calculated formula: C46 H56 Fe N4 P2 Se2
• SMILES: [cH]12[c]3([cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)P(c1c(cccc1)CN(C)C)(c1c(cccc1)CN(C)C)=[Se])P(=[Se])(c1c(cccc1)CN(C)C)c1c(cccc1)CN(C)C
• Title of publication: Synthesis, structural, characterization and Hirshfeld analysis of a bisselenide and a zinc complex of a new hemilabile ferrocenylbisphosphane, [Fe{C~5~H~4~P(C~6~H~4~CH~2~NMe~2~-<i>o</i>)~2~}~2~]
• Authors of publication: Kunchur, Harish S.; Mondal, Dipanjan; Rao, Sowmya; Mague, Joel T.; Balakrishna, Maravanji S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 11
• Pages of publication: 725 - 733
• a: 9.244 ± 0.004 Å
• b: 10.465 ± 0.005 Å
• c: 10.998 ± 0.005 Å
• α: 93.969 ± 0.005°
• β: 97.973 ± 0.005°
• γ: 94.312 ± 0.005°
• Cell volume: 1047.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes