Information card for entry 2006396

Structure parameters

• Common name: Bis[anhydromesorhodochlorinato-XV methyl ester)zinc(II)]
• Chemical name: Bis{(8,13-diethyl-2,21,22,23-tetrahydro-18-methoxycarbonyl-3,7,12,17- tetramethyl-23-oxo-3H-benzo[at]porphyrinato)zinc(II)}
• Formula: C66 H68 N8 O6 Zn2
• Calculated formula: C66 H68 N8 O6 Zn2
• SMILES: c1(c2=Cc3c(c(c4=Cc5n6[Zn]78(n2c(=C2C9=[N]8C(=Cc6c(c5CC)C)[C@H]([C@@H]9CCC2=[O][Zn]256[n]8c9=C%10C%11[C@@H]([C@H](C(C=c%12c(c(c(C=c%13c(c(c(=Cc8c(c9C(=O)OC)C)n2%13)CC)C)[n]5%12)CC)C)=[N]6%11)C)CCC%10=[O]7)C)c1C(=O)OC)[n]34)C)CC)C
• Title of publication: Bis[(anhydro-<i>meso</i>-rhodochlorinato-XV methyl ester)zinc(II)]
• Authors of publication: Senge, Mathias O.; Smith, Kevin M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1022 - 1024
• a: 9.838 ± 0.005 Å
• b: 12.524 ± 0.005 Å
• c: 12.842 ± 0.006 Å
• α: 69.12 ± 0.03°
• β: 68 ± 0.04°
• γ: 82.42 ± 0.04°
• Cell volume: 1370.7 ± 1.2 ų
• Cell temperature: 126 ± 2 K
• Ambient diffraction temperature: 126 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections: 0.1633
• Weighted residual factors for significantly intense reflections: 0.1463
• Goodness-of-fit parameter for all reflections: 1.029
• Goodness-of-fit parameter for significantly intense reflections: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No