Information card for entry 4077458

Structure parameters

• Formula: C39 H42 Bi2 Fe5 O13
• Calculated formula: C39 H42 Bi2 Fe5 O13
• SMILES: [Bi]12([Fe]3([Bi]4([Fe]13([Fe]24(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])[Fe]1234(C#[O])(C#[O])[cH]5[c]1([cH]2[cH]3[c]45C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O])[Fe]1234(C#[O])(C#[O])[cH]5[c]1([cH]2[cH]3[c]45C(C)(C)C)C(C)(C)C
• Title of publication: Transition-Metal-Substituted Dichlorobismuthanes as Starting Materials for Novel Bismuth−Transition-Metal Clusters†
• Authors of publication: Gröer, Thomas; Scheer, Manfred
• Journal of publication: Organometallics
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 3683
• a: 9.654 ± 0.002 Å
• b: 9.756 ± 0.002 Å
• c: 27.598 ± 0.004 Å
• α: 83.25 ± 0.03°
• β: 81.25 ± 0.03°
• γ: 63.9 ± 0.03°
• Cell volume: 2303.3 ± 1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for all reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.0796
• Goodness-of-fit parameter for all reflections: 1.064
• Goodness-of-fit parameter for significantly intense reflections: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No