Information card for entry 8101200

Structure parameters

• Formula: C30 H34 Fe O2
• Calculated formula: C30 H34 Fe O2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#C[C@@]1(O)[C@]2(CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]2CC1)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Crystal structure of 17α-ethynylferrocenyl-17β-hydroxyestr- 4-en-3-one, C~30~H~34~FeO~2~
• Authors of publication: Jones, C. M.; Mocellin, E.; Tiekink, E. R. T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2000
• Journal volume: 215
• Journal issue: 1
• Pages of publication: 89 - 90
• a: 8.65 ± 0.01 Å
• b: 9.49 ± 0.01 Å
• c: 30.22 ± 0.01 Å
• α: 90°
• β: 93.53 ± 0.09°
• γ: 90°
• Cell volume: 2476 ± 4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.076
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No