Information card for entry 8100327

Structure parameters

• Formula: C66 H54 Fe6
• Calculated formula: C66 H54 Fe6
• SMILES: [Fe]12345678([c]9([cH]1[cH]2C[cH]3[cH]49)C#CC(C(=C=C([c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[c]12[cH]3[Fe]49%10%11%12%131([cH]2[cH]4[cH]39)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)([c]12[cH]3[Fe]49%10%11%12%131([cH]3[cH]4[cH]29)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[c]12[Fe]349%10%11%12%13([cH]1[cH]3[cH]4[cH]29)[cH]1[cH]%13[cH]%12[cH]%11[cH]%101)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Crystal structure of 1,3,3,4,6,6-hexaferrocenyl-hexa-4,5-dien-1-yne, C~66~H~54~Fe~6~
• Authors of publication: Kopacka, Holger; Bildstein, Benno; Wurst, Klaus
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 2
• Pages of publication: 184 - 186
• a: 12.4201 ± 0.0004 Å
• b: 20.0247 ± 0.0006 Å
• c: 19.8328 ± 0.0003 Å
• α: 90°
• β: 93.054 ± 0.002°
• γ: 90°
• Cell volume: 4925.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No