Information card for entry 7201944

Structure parameters

• Formula: C23 H13 Cl2 N5 O4
• Calculated formula: C23 H13 Cl2 N5 O4
• SMILES: C(=c1ccc[nH+]1)(c1ccc[nH]1)c1ccc(cc1)N(=O)=O.c1(c(c(c(c(c1Cl)[O-])C#N)C#N)O)Cl
• Title of publication: Conformational flexibility of dipyrromethenes: supramolecular assemblies with hydroquinones
• Authors of publication: Shin, Ji-Young; Patrick, Brian O.; Dolphin, David
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 960
• a: 10.508 ± 0.002 Å
• b: 19.587 ± 0.003 Å
• c: 11.039 ± 0.002 Å
• α: 90°
• β: 107.97 ± 0.01°
• γ: 90°
• Cell volume: 2161.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0756
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No