Information card for entry 4341339

Structure parameters

• Formula: C50 H52 N2 P2
• Calculated formula: C50 H52 N2 P2
• SMILES: P123P(N1c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(N2c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C=C3
• Title of publication: A new class of azadipnictiridines generated by an unusual rearrangement reaction.
• Authors of publication: Hinz, Alexander; Schulz, Axel; Seidel, Wolfram W.; Villinger, Alexander
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 21
• Pages of publication: 11682 - 11690
• a: 12.5531 ± 0.0005 Å
• b: 21.0733 ± 0.0008 Å
• c: 15.9788 ± 0.0006 Å
• α: 90°
• β: 106.707 ± 0.002°
• γ: 90°
• Cell volume: 4048.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0954
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No