Information card for entry 2014842

Structure parameters

• Chemical name: 9,9'-spirobifluorene‒benzene (1/1)
• Formula: C31 H22
• Calculated formula: C31 H22
• SMILES: C12(c3ccccc3c3ccccc13)c1ccccc1c1ccccc21.c1ccccc1
• Title of publication: A new polymorph and two inclusion compounds of 9,9'-spirobifluorene
• Authors of publication: Douthwaite, Richard E.; Taylor, Andrew; Whitwood, Adrian C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o328 - o331
• a: 10.79 ± 0.0006 Å
• b: 18.4004 ± 0.001 Å
• c: 10.8403 ± 0.0006 Å
• α: 90°
• β: 92.877 ± 0.001°
• γ: 90°
• Cell volume: 2149.5 ± 0.2 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 2
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes