Information card for entry 4072249

Structure parameters

• Formula: C36 H40 Fe N4 O
• Calculated formula: C36 H40 Fe N4 O
• SMILES: [cH]12[cH]3[cH]4[cH]5[c]1(CCCc1c(n[nH]c1c1ccccc1)C)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82CCCc1c(n[nH]c1c1ccccc1)C.O
• Title of publication: A Toluene Guest in a Poly(heteronuclear) Complex Host of Ferrocenyl−(CH2)2-Bridged Bis(pyrazole)
• Authors of publication: Tan, Weiqiang; Yu, Zhengkun; He, Wei; Wang, Liandi; Sun, Jie; Chen, Jinzhu
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 19
• Pages of publication: 4833
• a: 36.66 ± 0.004 Å
• b: 9.5881 ± 0.0011 Å
• c: 8.6187 ± 0.001 Å
• α: 90°
• β: 92.467 ± 0.002°
• γ: 90°
• Cell volume: 3026.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No