Information card for entry 2010149

Structure parameters

• Common name: (Ozaphyrin)(TCNQ)~1/2~
• Formula: C84 H84 N12 O2
• Calculated formula: C84 H84 N12 O2
• SMILES: c12[nH]c(cc2CCC)=c2cc(c(C=Cc3[nH]c(cc3CCC)c3oc(cc3)c3nc(c(c3)CCC)=CC=1)n2)CCC.C1(=C(C#N)C#N)C=CC(C=C1)=C(C#N)C#N.c12c(cc(=c3cc(c(C=Cc4[nH]c(cc4CCC)c4oc(cc4)c4nc(c(c4)CCC)=CC=2)n3)CCC)[nH]1)CCC
• Title of publication: (Ozaphyrin)(TCNQ)~1/2~
• Authors of publication: Miller, Douglas C.; Ibers, James A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1834 - 1837
• a: 10.104 ± 0.002 Å
• b: 13.479 ± 0.003 Å
• c: 13.835 ± 0.003 Å
• α: 92.679 ± 0.01°
• β: 108.491 ± 0.01°
• γ: 101.262 ± 0.01°
• Cell volume: 1740.5 ± 0.7 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections: 0.122
• Weighted residual factors for significantly intense reflections: 0.111
• Goodness-of-fit parameter for all reflections: 1.48
• Goodness-of-fit parameter for significantly intense reflections: 1.64
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No