Information card for entry 1502956

Structure parameters

• Formula: C112 H100 N4 Ni O4
• Calculated formula: C112 H100 N4 Ni O4
• SMILES: [Ni]123n4c5=C(c6[n]3c3c(c6)c6ccc(c7c6c6c8c(c9cc(n2c9c36)C(=c2[n]1c1c(c2)c2ccc(c3c2c2c6c(c(c5)c4c12)ccc(c6c3)Oc1c(cc(cc1C)C)C)Oc1c(cc(cc1C)C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)ccc(c8c7)Oc1c(cc(cc1C)C)C)Oc1c(cc(cc1C)C)C)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Bis-anthracene fused porphyrins: synthesis, crystal structure, and near-IR absorption.
• Authors of publication: Davis, Nicola K. S.; Thompson, Amber L.; Anderson, Harry L.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 9
• Pages of publication: 2124 - 2127
• a: 15.55 ± 0.06 Å
• b: 25.46 ± 0.09 Å
• c: 20 ± 0.08 Å
• α: 90°
• β: 112.81 ± 0.03°
• γ: 90°
• Cell volume: 7299 ± 5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2626
• Residual factor for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections: 0.2711
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9617
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No