Information card for entry 2200945

Structure parameters

• Common name: 2,4,6,8,10,12-hexaaza-2,4,6,8,10,12-hexabenzyl-5-(nitromethylene)- tricyclo[7.3.0.0^3,7^]dodecane
• Chemical name: 2,4,6,8,10,12-hexaaza-2,4,6,8,10,12-hexabenzyl-5-(nitromethylene)- tricyclo[7.3.0.0^3,7^]dodecane
• Formula: C49 H49 N7 O2
• Calculated formula: C49 H49 N7 O2
• SMILES: [C@H]12N(Cc3ccccc3)[C@H]3N(Cc4ccccc4)C(=CN(=O)=O)N(Cc4ccccc4)[C@H]3N(Cc3ccccc3)[C@H]1N(Cc1ccccc1)CN2Cc1ccccc1
• Title of publication: 2,4,6,8,10,12-Hexabenzyl-5-(nitromethylene)-2,4,6,8,10,12-hexaazatricyclo[7.3.0.0^3,7^]dodecane
• Authors of publication: Gilardi, Richard D.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o120 - o122
• a: 10.4199 ± 0.0015 Å
• b: 11.7594 ± 0.0017 Å
• c: 17.288 ± 0.003 Å
• α: 71.449 ± 0.002°
• β: 86.811 ± 0.003°
• γ: 86.953 ± 0.003°
• Cell volume: 2003.7 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes