Information card for entry 7242031

Structure parameters

• Common name: UCS1025B acetonitrile solvate
• Chemical name: (2aR,7R,7aS,7bR)-7-{[(4aS,5S,6S,8aR)-1,2,3,4,4a,5,6,8a-Octahydro- 6-methylnaphthalene-5-yl]-oxomethyl}-2,2a,3,4,6,7,7a,7b-octahydro- 7,7b-dihydroxy-furo[2,3,4-gh]pyrrolizine-2,6-dione acetonitrile solvate
• Formula: C22 H28 N2 O6
• Calculated formula: C22 H28 N2 O6
• Title of publication: Insight into non-covalent interactions in two triamine-based mononuclear iron(iii) Schiff base complexes with special emphasis on the formation of Br⋯π halogen bonding
• Authors of publication: Basak, Tanmoy; Frontera, Antonio; Chattopadhyay, Shouvik
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 7
• Pages of publication: 1578 - 1587
• a: 6.7479 ± 0.0003 Å
• b: 13.9428 ± 0.0007 Å
• c: 22.927 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2157.08 ± 0.17 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for all reflections: 0.1448
• Weighted residual factors for significantly intense reflections: 0.1411
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.089
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No