Information card for entry 8106183

Structure parameters

• Formula: C42 H48 Fe Ni2 O P2
• Calculated formula: C42 H48 Fe Ni2 O P2
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)[P]1(c3c(cc(cc3C)C)C)[Ni]3456([cH]7[cH]6[cH]5[cH]4[cH]37)[P]2(c2c(cc(cc2C)C)C)[Ni]23451[cH]1[cH]3[cH]2[cH]4[cH]51.O1CCCC1
• Title of publication: Synthesis and crystal structure of μ-[1,1′-di(mesitylphosphanido)ferrocene]bis[η5-cyclopentadienylnickel(II)] tetrahydrofurane solvate, C42H48FeNi2OP2
• Authors of publication: Langen, Christina; Bruhn, Clemens; Siemeling, Ulrich
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2018
• Journal volume: 233
• Journal issue: 3
• Pages of publication: 459 - 461
• a: 9.4551 ± 0.0004 Å
• b: 19.7133 ± 0.0009 Å
• c: 39.693 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7398.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No