Information card for entry 2200736

Structure parameters

• Common name: (acenaphtylenide)2Ca.2THF
• Chemical name: rac-[bis(3,3'-biacenaphthylenido)]bis(tetrahydrofuran-O)calcium
• Formula: C32 H32 Ca O2
• Calculated formula: C32 H32 Ca O2
• SMILES: [Ca]123456789([O]%10CCCC%10)([O]%10CCCC%10)[cH]%10[cH]1[c]12[c]23[c]4%10cccc2C=CC1C1C=Cc2ccc[c]35[c]62[c]71[cH]8[cH]93
• Title of publication: ansa-Calcocenes: <i>rac</i>-[bis(3,3'-biacenaphthylenido)]bis(tetrahydrofuran)calcium
• Authors of publication: Sinnema, Piet-Jan; Twamley, Brendan; Shapiro, Pamela J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 10
• Pages of publication: m438 - m440
• a: 16.1497 ± 0.0014 Å
• b: 8.6805 ± 0.0007 Å
• c: 35.047 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4913.2 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes