Information card for entry 4324817

Structure parameters

• Formula: C21 H21 B2 F8 Fe N5 O
• Calculated formula: C21 H21 B2 F8 Fe N5 O
• SMILES: [Fe]1234([n]5ccccc5C[N]2(Cc2[n]1cccc2)CC[N]3=Cc1[n]4cccc1)C#[O].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Designed Iron Carbonyls as Carbon Monoxide (CO) Releasing Molecules: Rapid CO Release and Delivery to Myoglobin in Aqueous Buffer, and Vasorelaxation of Mouse Aorta
• Authors of publication: Margarita A. Gonzalez; Nicole L. Fry; Richard Burt; Riddhi Davda; Adrian Hobbs; Pradip K. Mascharak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3127 - 3134
• a: 12.979 ± 0.0005 Å
• b: 12.2232 ± 0.0005 Å
• c: 15.0473 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2387.18 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1766
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No