Information card for entry 2242586

Structure parameters

• Common name: tricarbonyl-(1,3,6-triphenylfulvene) chromium (0)
• Chemical name: Tricarbonyl(1,3,6-triphenylfulvene)chromium(0) benzene hemisolvate
• Formula: C30 H21 Cr O3
• Calculated formula: C30 H21 Cr O3
• SMILES: [C]12(=[CH]3[C]4(=[CH]5[C]1(=[CH]1c6ccccc6)[Cr]12345(C#[O])(C#[O])C#[O])c1ccccc1)c1ccccc1.c1ccccc1
• Title of publication: Coordination complexes of chromium(0) with a series of 1,3-diphenyl-6-arylfulvenes
• Authors of publication: Peloquin, Andrew J.; Smith, Madelyn B.; O'Connell, Bryce J.; Ghiassi, Kamran B.; Balaich, Gary J.; Iacono, Scott T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1190 - 1194
• a: 15.838 ± 0.005 Å
• b: 7.675 ± 0.002 Å
• c: 19.485 ± 0.006 Å
• α: 90°
• β: 99.335 ± 0.004°
• γ: 90°
• Cell volume: 2337.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1175
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes