Information card for entry 8102117

Structure parameters

• Chemical name: 1-ferrocenyl-4-phenyl-1,3-butadiyne
• Formula: C20 H14 Fe
• Calculated formula: C20 H14 Fe
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[c]81C#CC#Cc1ccccc1
• Title of publication: Crystal structure of 1-ferrocenyl-4-phenyl-1,3-butadiyne, (C~5~H~5~) Fe(C~15~H~9~)
• Authors of publication: Laus, Gerhard; Lukasser, Josef; Wurst, Klaus; Schottenberger, Herwig
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2007
• Journal volume: 222
• Journal issue: 3
• Pages of publication: 207 - 208
• a: 6.297 ± 0.002 Å
• b: 12.825 ± 0.002 Å
• c: 18.487 ± 0.004 Å
• α: 90°
• β: 90.57 ± 0.02°
• γ: 90°
• Cell volume: 1492.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1293
• Residual factor for significantly intense reflections: 0.0773
• Weighted residual factors for significantly intense reflections: 0.1932
• Weighted residual factors for all reflections included in the refinement: 0.2159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No