Information card for entry 7035760

Structure parameters

• Formula: C21 H16 Fe O4
• Calculated formula: C21 H16 Fe O4
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82C1=Cc2c(C(=O)O1)ccc(c2)C(=O)OC
• Title of publication: Ferrocene-isocoumarin conjugated molecules: synthesis, structural characterization, electronic properties, and DFT-TDDFT computational study.
• Authors of publication: Peng, Ye-Dong; Zhou, Lin-Sen; Chen, Li-Li; Ma, Lu; Zhao, Yue; Zhang, Wen-Wei; Zuo, Jing-Lin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 32
• Pages of publication: 14465 - 14474
• a: 6.9465 ± 0.0011 Å
• b: 11.113 ± 0.0018 Å
• c: 11.478 ± 0.0019 Å
• α: 104.735 ± 0.003°
• β: 92.002 ± 0.003°
• γ: 99.754 ± 0.002°
• Cell volume: 841.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No