Information card for entry 4310695

Structure parameters

• Formula: C25 H27 Fe N O
• Calculated formula: C25 H27 Fe N O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=C/C(=O)/C=C/c1ccc(N(CC)CC)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: From Calcium Interaction to Calcium Electrochemical Detection by [(C5H5)Fe(C5H4COCHCHC6H4NEt2)] and Its Two Novel Structurally Characterized Derivatives
• Authors of publication: Jérôme Maynadié; Béatrice Delavaux-Nicot; Dominique Lavabre; Bruno Donnadieu; Jean-Claude Daran; Alix Sournia-Saquet
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2064 - 2077
• a: 9.8308 ± 0.0011 Å
• b: 12.205 ± 0.002 Å
• c: 16.792 ± 0.002 Å
• α: 90°
• β: 91.364 ± 0.015°
• γ: 90°
• Cell volume: 2014.2 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No