Information card for entry 4079197

Structure parameters

• Formula: C20 H30 Fe N6 P2
• Calculated formula: C20 H30 Fe N6 P2
• SMILES: [c]123[cH]4[cH]5[cH]6[c]1(P(C(=N2)N(C)C)N(C)C)[Fe]12783456[c]34[c]1([cH]2[cH]7[cH]83)N=C(N(C)C)P4N(C)C
• Title of publication: First Annelated Azaphosphole-Ferrocenes: Synthetic Pathways and Structures
• Authors of publication: Marchenko, Anatolyi; Hurieva, Anastasiya; Koidan, Heorgii; Rampazzi, Vincent; Cattey, Hélène; Pirio, Nadine; Kostyuk, Aleksandr N.; Hierso, Jean-Cyrille
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 5986
• a: 9.9218 ± 0.0002 Å
• b: 10.0176 ± 0.0002 Å
• c: 25.3743 ± 0.0006 Å
• α: 89.1691 ± 0.0009°
• β: 85.176 ± 0.0011°
• γ: 62.253 ± 0.001°
• Cell volume: 2223.24 ± 0.08 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No