Information card for entry 4332970

Structure parameters

• Formula: C93 H110 N4 O5
• Calculated formula: C93 H110 N4 O5
• SMILES: n1(c2C(c3[nH]c(C(c4n(c(C(c5[nH]c(C(c1cc2)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc5)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc4)Cc1ccccc1)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)cc3)=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)Cc1ccccc1.O=C(C)C
• Title of publication: Chromogenic Indicator for Anion Reporting Based on an N-Substituted Oxoporphyrinogen
• Authors of publication: Hill, Jonathan P.; Schumacher, Amy Lea; D'Souza, Francis; Labuta, Jan; Redshaw, Carl; Elsegood, Mark R. J.; Aoyagi, Masaru; Nakanishi, Takashi; Ariga, Katsuhiko
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 20
• Pages of publication: 8288 - 8296
• a: 12.1693 ± 0.0011 Å
• b: 17.5849 ± 0.0013 Å
• c: 21.0965 ± 0.0017 Å
• α: 69.87 ± 0.004°
• β: 78.14 ± 0.004°
• γ: 82.865 ± 0.005°
• Cell volume: 4141.3 ± 0.6 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: 0.1985
• Residual factor for significantly intense reflections: 0.1173
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1795
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No