Information card for entry 4077178

Structure parameters

• Formula: C21 H15 Mn O4
• Calculated formula: C21 H15 Mn O4
• SMILES: [Mn]1234(C#[O])(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[c]45C(O)(c1ccccc1)c1ccccc1
• Title of publication: Structure and Bonding Properties of the Complex (η5-Diphenylfulvene)Mn(CO)3+
• Authors of publication: Volland, Martin A. O.; Kudis, Steffen; Helmchen, Günter; Hyla-Kryspin, Isabella; Rominger, Frank; Gleiter, Rolf
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 1
• Pages of publication: 227
• a: 19.8003 ± 0.0003 Å
• b: 7.0936 ± 0.0001 Å
• c: 27.0656 ± 0.0002 Å
• α: 90°
• β: 109.317 ± 0.001°
• γ: 90°
• Cell volume: 3587.5 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No