Information card for entry 1549264

Structure parameters

• Formula: C42 H83 Ca Cu6 N9 O54
• Calculated formula: C36.0006 H40.0008 Ca Cu6 N6 O52.5006
• Title of publication: Crystallographic snapshots of host‒guest interactions in drugs@metal‒organic frameworks: towards mimicking molecular recognition processes
• Authors of publication: Mon, Marta; Bruno, Rosaria; Ferrando-Soria, Jesús; Bartella, Lucia; Di Donna, Leonardo; Talia, Marianna; Lappano, Rosamaria; Maggiolini, Marcello; Armentano, Donatella; Pardo, Emilio
• Journal of publication: Materials Horizons
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• Pages of publication: 683
• a: 17.9607 ± 0.0011 Å
• b: 17.9607 ± 0.0011 Å
• c: 12.6765 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3541.4 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1531
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No