Information card for entry 7130566

Structure parameters

• Formula: C42 H33 Fe N2 P
• Calculated formula: C42 H33 Fe N2 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([cH]8[cH]7[cH]6[cH]51)C(C#N)(c1ccccc1)c1ccccc1
• Title of publication: A crystalline cyclic (alkyl)(amino)carbene with a 1,1‘-ferrocenylene backbone
• Authors of publication: Volk, Julia; Heinz, Myron; Leibold, Michael; Bruhn, Clemens; Bens, Tobias; Sarkar, Biprajit; Holthausen, Max C.; Siemeling, Ulrich
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.1852 ± 0.0008 Å
• b: 12.9446 ± 0.0011 Å
• c: 13.39 ± 0.002 Å
• α: 85.398 ± 0.01°
• β: 71.395 ± 0.009°
• γ: 70.741 ± 0.007°
• Cell volume: 1578.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0496
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No