Information card for entry 4341335

Structure parameters

• Formula: C76 H92 N2 P2 S2
• Calculated formula: C64 H64 N2 P2 S2
• SMILES: c1(c(cccc1c1c(C)cc(cc1C)C)c1c(cc(cc1C)C)C)N1P2C(=C(P1N2c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)SCc1ccccc1)SCc1ccccc1
• 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: 11.8066 ± 0.0009 Å
• b: 17.9402 ± 0.0015 Å
• c: 17.4153 ± 0.0014 Å
• α: 90°
• β: 107.923 ± 0.005°
• γ: 90°
• Cell volume: 3509.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No