Information card for entry 2202428

Structure parameters

• Formula: C50 H29 Cl4 N5 O2 Zn
• Calculated formula: C50 H29 Cl4 N5 O2 Zn
• SMILES: [Zn]123[N]4=C5C(=C6C=CC(C(=C7C=CC(C(=C8C=CC(C(=C4C=C5)c4ccc(Cl)cc4)=[N]18)c1ccc(Cl)cc1)=[N]27)c1ccc(Cl)cc1)=[N]36)c1ccc(Cl)cc1.c1ccccc1N(=O)=O
• Title of publication: A low-temperature polymorph of [5,10,15,20-<i>meso</i>-tetrakis(4-chlorophenyl)porphyrinato-κ^4^<i>N</i>]zinc(II) nitrobenzene clathrate
• Authors of publication: Mikki Vinodu; Israel Goldberg
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: m565 - m567
• a: 8.939 ± 0.0004 Å
• b: 15.222 ± 0.0004 Å
• c: 16.81 ± 0.0006 Å
• α: 115.747 ± 0.0019°
• β: 97.316 ± 0.002°
• γ: 96.671 ± 0.002°
• Cell volume: 2005.47 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes