Information card for entry 7110718

Structure parameters

• Common name: triphenylphosphine oxide p-amino-p'-nitrobiphenyl
• Formula: C30 H25 N2 O3 P
• Calculated formula: C30 H25 N2 O3 P
• SMILES: c1(ccc(cc1)c1ccc(cc1)N(=O)=O)N.c1(ccccc1)P(=O)(c1ccccc1)c1ccccc1
• Title of publication: The change in the X-ray dipole moment as a quantitative measure of the polarizing effect of the molecular environment: application to a complex of p-amino-p′-nitrobiphenyl with triphenylphosphine oxide
• Authors of publication: Zhang, Yuegang; Coppens, Philip
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 2425
• a: 9.2719 ± 0.0008 Å
• b: 10.433 ± 0.001 Å
• c: 14.4569 ± 0.0011 Å
• α: 106.122 ± 0.004°
• β: 107.714 ± 0.005°
• γ: 94.691 ± 0.004°
• Cell volume: 1258.5 ± 0.2 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.0497
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No