Information card for entry 7028907

Structure parameters

• Formula: C30 H32 N2 P2
• Calculated formula: C30 H32 N2 P2
• SMILES: C(c1ccccc1)P1CN(CP(Cc2ccccc2)CN(C1)c1ccccc1)c1ccccc1
• Title of publication: Coordination and conformational isomers in mononuclear iron complexes with pertinence to the [FeFe] hydrogenase active site.
• Authors of publication: Orthaber, Andreas; Karnahl, Michael; Tschierlei, Stefanie; Streich, Daniel; Stein, Matthias; Ott, Sascha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 11
• Pages of publication: 4537 - 4549
• a: 9.3653 ± 0.0002 Å
• b: 26.2717 ± 0.0007 Å
• c: 5.2271 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1286.09 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 32
• Hermann-Mauguin space group symbol: P b a 2
• Hall space group symbol: P 2 -2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No