Information card for entry 8101957

Structure parameters

• Chemical name: 1,3-benzene-bis(1-ferrocenyl-3-hydroxyprop-2-en-1-one)
• Formula: C32 H26 Fe2 O4
• Calculated formula: C32 H26 Fe2 O4
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]5([cH]6[cH]7[cH]81)C(=O)/C=C(\O)c1cccc(c1)/C(=C/C(=O)[c]12[cH]3[Fe]4567891([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]3[cH]9[cH]28)O
• Title of publication: Crystal structure of 1,3-benzene-bis(1-ferrocenyl-3-hydroxyprop-2- en-1-one), (C~5~H~5~)Fe(C~22~H~16~O~4~)Fe(C~5~H~5~)
• Authors of publication: Shi, Y.-C.; Cheng, H.-J.; Zhou, R.; Lu, Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 2
• Pages of publication: 197 - 199
• a: 19.831 ± 0.004 Å
• b: 9.994 ± 0.002 Å
• c: 25.913 ± 0.005 Å
• α: 90°
• β: 94.38 ± 0.03°
• γ: 90°
• Cell volume: 5120.7 ± 1.8 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• 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: 0.138
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No