Information card for entry 1504442

Structure parameters

• Formula: C56 H70 N4 O4
• Calculated formula: C56 H70 N4 O4
• SMILES: c12nc(=Cc3ccc(C(=c4ccc(n4)C=c4ccc(=C1c1c(cccc1OCCC(C)(C)C)OCCC(C)(C)C)[nH]4)c1c(cccc1OCCC(C)(C)C)OCCC(C)(C)C)[nH]3)cc2
• Title of publication: The effect of molecular orientation on the potential of porphyrin-metal contacts.
• Authors of publication: Nikiforov, Maxim P.; Zerweck, Ulrich; Milde, Peter; Loppacher, Christian; Park, Tae-Hong; Uyeda, H. Tetsuo; Therien, Michael J.; Eng, Lukas; Bonnell, Dawn
• Journal of publication: Nano letters
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 110 - 113
• a: 11.6721 ± 0.0002 Å
• b: 19.915 ± 0.0005 Å
• c: 21.9484 ± 0.0004 Å
• α: 90°
• β: 102.584 ± 0.001°
• γ: 90°
• Cell volume: 4979.34 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections: 0.176
• Weighted residual factors for significantly intense reflections: 0.1681
• Goodness-of-fit parameter for all reflections: 1.123
• Goodness-of-fit parameter for significantly intense reflections: 1.15
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No