Information card for entry 4029485

Structure parameters

• Common name: rsgen45
• Chemical name: 3,6-Bis(3,3,3-triphenylpropynyl)pyridazine N-oxide
• Formula: C47 H33 Cl3 N2 O
• Calculated formula: C47 H33 Cl3 N2 O
• Title of publication: Synthesis, characterization, and rotational dynamics of crystalline molecular compasses with N-heterocyclic rotators.
• Authors of publication: Rodriguez-Molina, Braulio; Ochoa, Ma Eugenia; Farfán, Norberto; Santillan, Rosa; García-Garibay, Miguel A
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2009
• Journal volume: 74
• Journal issue: 22
• Pages of publication: 8554 - 8565
• a: 14.2312 ± 0.0005 Å
• b: 18.3897 ± 0.0006 Å
• c: 18.4657 ± 0.0006 Å
• α: 90°
• β: 128.202 ± 0.002°
• γ: 90°
• Cell volume: 3797.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1999
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.1945
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No