Information card for entry 7201825

Structure parameters

• Chemical name: 15,22-bis(dimethoxyphosphoryl)-2,5,8-trioxa- 16,21-diazatricyclo[21.4.0.0^9,14^]heptacosa- 9,11,13,23,25,27(1)-hexaene tetrahydrofuran methanol
• Formula: C31 H52 N2 O11 P2
• Calculated formula: C31 H52 N2 O11 P2
• SMILES: c12OCCOCCOc3ccccc3[C@H](NCCCCN[C@H](c1cccc2)P(=O)(OC)OC)P(=O)(OC)OC.O1CCCC1.OC
• Title of publication: Clathrate and channel inclusion systems co-exist in the crystal structure of a bis-C-pivot macrocycle (Z′ = 2)
• Authors of publication: Bilge, Selen; Coles, Simon J.; Davies, David B.; Hursthouse, Michael B.; Kılıç, Zeynel; Rutherford, John S.; Shaw, Robert A.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 873
• a: 16.6305 ± 0.0004 Å
• b: 16.7308 ± 0.0005 Å
• c: 24.0702 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6697.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.2263
• Weighted residual factors for all reflections included in the refinement: 0.2658
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No