Information card for entry 7004088

Structure parameters

• Formula: C30 H25 N5 O2
• Calculated formula: C30 H25 N5 O2
• SMILES: c1cccc(CNC(=O)c2c(c(c(C(=O)NCc3ccccn3)[nH]2)c2ccccc2)c2ccccc2)n1
• Title of publication: Structural diversity in the first metal complexes of 2,5-dicarboxamidopyrroles and 2,5-dicarbothioamidopyrroles
• Authors of publication: Bates, Gareth W.; Gale, Philip A.; Light, Mark E.; Ogden, Mark I.; Warriner, Colin N.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 31
• Pages of publication: 4106 - 4112
• a: 9.6907 ± 0.0003 Å
• b: 10.909 ± 0.0003 Å
• c: 12.3922 ± 0.0003 Å
• α: 87.119 ± 0.002°
• β: 67.834 ± 0.001°
• γ: 77.531 ± 0.002°
• Cell volume: 1183.91 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0627
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No