Information card for entry 4085337

Structure parameters

• Formula: C25 H49 Br2 Fe Na O4
• Calculated formula: C25 H49 Br2 Fe Na O4
• SMILES: [Br]1[Fe]2345([Br][Na]671([O](C)CC[O]6C)[O](C)CC[O]7C)[c]1([cH]3[c]4([cH]5[c]21C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Benzylidyne Bridges from Diphenylacetylene and a Methylidyne Bridge from Methylmagnesium Chloride
• Authors of publication: Vollmer, Guy Y.; Wallasch, Mark W.; Saurenz, Dirk; Eger, Tobias R.; Bauer, Heiko; Wolmershäuser, Gotthelf; Prosenc, Marc H.; Sitzmann, Helmut
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 644
• a: 8.9374 ± 0.0007 Å
• b: 12.0045 ± 0.0009 Å
• c: 16.5567 ± 0.0013 Å
• α: 74.131 ± 0.009°
• β: 82.93 ± 0.009°
• γ: 68.19 ± 0.008°
• Cell volume: 1585.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0709
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No