Information card for entry 7203645

Structure parameters

• Formula: C43 H36 N4 O3
• Calculated formula: C43 H36 N4 O3
• SMILES: [nH]1c(c2ccccc2)c(NC(=O)c2cccc(c2)C(=O)Nc2c(c3ccccc3)c[nH]c2c2ccccc2)c(c1)c1ccccc1.O=C(C)C
• Title of publication: Network formation by a pyrrole functionalized isophthalamide
• Authors of publication: Brooks, Simon J.; Gale, Philip A.; Light, Mark E.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 877
• a: 10.242 ± 0.0003 Å
• b: 14.7567 ± 0.0007 Å
• c: 22.8507 ± 0.001 Å
• α: 90°
• β: 92.363 ± 0.003°
• γ: 90°
• Cell volume: 3450.7 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.154
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No