Information card for entry 4328156

Structure parameters

• Formula: C78 H74 N6 O4
• Calculated formula: C78 H74 N6 O4
• SMILES: N(C=O)(C)C.O(CCCCCC)c1cc2c3ccc(c4ccc5ccc6ccc(nc6c5n4)c4ccc(c5cc(c6ccc(c7ccc8ccc9ccc(nc9c8n7)c7ccc(c(c2)c1)cc7)cc6)cc(OCCCCCC)c5)cc4)cc3.N(C=O)(C)C
• Title of publication: Heterodinuclear Metal Arrangement in a Flat Macrocycle with Two Chemically- Equivalent Metal Chelating Sites
• Authors of publication: Masumi Kuritani; Shohei Tashiro; Mitsuhiko Shionoya
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1508 - 1515
• a: 10.885 ± 0.006 Å
• b: 11.928 ± 0.007 Å
• c: 11.946 ± 0.007 Å
• α: 89.581 ± 0.012°
• β: 78.682 ± 0.01°
• γ: 80.795 ± 0.014°
• Cell volume: 1500.8 ± 1.5 ų
• Cell temperature: 93.1 K
• Ambient diffraction temperature: 93.1 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 significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.3901
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No