Information card for entry 1554768

Structure parameters

• Formula: C6.21 H2.28 Cl0.48 N0.07 O0.28 S0
• Calculated formula: C6.2069 H2.27586 Cl0.482759 N0.0689655 O0.275862
• Title of publication: Synthesis of an open-cage fullerene-based unidirectional H-bonding network and its coordination with titanium
• Authors of publication: Zhang, Hao; Su, Jie; Pan, Changwang; Lu, Xing; Gan, Liangbing
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 1397
• a: 9.9983 ± 0.0002 Å
• b: 16.3521 ± 0.0004 Å
• c: 19.4651 ± 0.0005 Å
• α: 102.163 ± 0.001°
• β: 90.869 ± 0.001°
• γ: 105.091 ± 0.001°
• Cell volume: 2995.41 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1567
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.6525 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No