Information card for entry 4130567

Structure parameters

• Common name: holpg14
• Formula: C62 H76 Fe2 N6
• Calculated formula: C62 H76 Fe2 N6
• SMILES: CC1=CC(C)=[N]([Fe]23(N1c1c(cccc1CC)CC)N(c1ccccc1)[Fe]12([N](c2c(cccc2CC)CC)=C(C)C=C(C)N1c1c(cccc1CC)CC)N3c1ccccc1)c1c(cccc1CC)CC
• Title of publication: The Mechanism of N-N Double Bond Cleavage by an Iron(II) Hydride Complex.
• Authors of publication: Bellows, Sarina M.; Arnet, Nicholas A.; Gurubasavaraj, Prabhuodeyara M.; Brennessel, William W.; Bill, Eckhard; Cundari, Thomas R.; Holland, Patrick L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 37
• Pages of publication: 12112 - 12123
• a: 12.1883 ± 0.0011 Å
• b: 14.4703 ± 0.0013 Å
• c: 14.9963 ± 0.0014 Å
• α: 90°
• β: 91.732 ± 0.002°
• γ: 90°
• Cell volume: 2643.7 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0907
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No