Information card for entry 4330996

Structure parameters

• Chemical name: tetra-p-methoxyphenylazadipyrromethene
• Formula: C36 H31 N3 O4
• Calculated formula: C36 H31 N3 O4
• SMILES: O(c1ccc(c2c([nH]c(c2)c2ccc(OC)cc2)N=C2N=C(C=C2c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Azadipyrromethene Dye Derivatives in Coordination Chemistry: the Structure-Property Relationship in Homoleptic Metal(II) Complexes
• Authors of publication: André Bessette; Janaina G. Ferreira; Martin Giguère; Francis Bélanger; Denis Désilets; Garry S. Hanan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12132 - 12141
• a: 19.4979 ± 0.0005 Å
• b: 7.0104 ± 0.0002 Å
• c: 21.2448 ± 0.0005 Å
• α: 90°
• β: 105.288 ± 0.0015°
• γ: 90°
• Cell volume: 2801.15 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.1111
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2108
• Weighted residual factors for all reflections included in the refinement: 0.2312
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No