Information card for entry 4020379

Structure parameters

• Formula: C17 H12 Fe N4 O
• Calculated formula: C17 H12 Fe N4 O
• SMILES: [Fe]123456789[c]%10(N=C%11N([c]%125[cH]6[cH]7[cH]8[cH]9%12)C(=O)n5ccccc5=N%11)[cH]1[cH]2[cH]3[cH]4%10
• Title of publication: Preparation, Structure, and Anion Sensing Properties of 1,n-Diaza[n]ferrocenophanes
• Authors of publication: Francisco Otón; Alberto Tarraga; Arturo Espinosa; Maria D. Velasco; Delia Bautista; Pedro Molina
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 6603 - 6608
• a: 10.1002 ± 0.0006 Å
• b: 11.4854 ± 0.0007 Å
• c: 11.816 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1370.71 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No