Information card for entry 7204431

Structure parameters

• Chemical name: 2-nitro-3-(1',2,2',3,3',4,4',5-octamethylferrocenyl)acrylonitrile
• Formula: C21 H26 Fe N2 O2
• Calculated formula: C21 H26 Fe N2 O2
• SMILES: [Fe]12345678([cH]9[c]1([c]2([c]3([c]49C)C)C)C)[c]1([c]5([c]6([c]7([c]81/C=C(/N(=O)=O)C#N)C)C)C)C
• Title of publication: A novel solvatochromic 2-nitroacrylonitrile derived from octamethylferrocenecarbaldehyde
• Authors of publication: Laus, Gerhard; Schottenberger, Herwig; Schuler, Norbert; Wurst, Klaus; Herber, Rolfe H.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 1445
• a: 13.54 ± 0.002 Å
• b: 16.289 ± 0.006 Å
• c: 17.898 ± 0.003 Å
• α: 90°
• β: 101.35 ± 0.01°
• γ: 90°
• Cell volume: 3870.3 ± 1.7 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.0892
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No