Information card for entry 4312640

Structure parameters

• Formula: C39 H54 Cr3 O
• Calculated formula: C39 H54 Cr3 O
• SMILES: [Cr]12345678([cH]9[cH]1[cH]2[c]14[c]39[cH]2[Cr]349%10%11%12([Cr]%13%14%15%16%17([cH]1[cH]23%13)([c]1([c]%17([c]%16([c]%15([c]%141C)C)C)C)C)[O]%12C)[c]1([c]%11([c]%10([c]9([c]41C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
• Title of publication: A Novel Coordination Mode for Pentalene in Trinuclear Chromium Complexes
• Authors of publication: Simon C. Jones; Tony Hascall; Alexander J. Norquist; Dermot O'Hare
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 7707 - 7709
• a: 12.1885 ± 0.0002 Å
• b: 20.5648 ± 0.0003 Å
• c: 14.6298 ± 0.0002 Å
• α: 90°
• β: 97.032 ± 0.001°
• γ: 90°
• Cell volume: 3639.44 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0547
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No