Information card for entry 2239087

Structure parameters

• Chemical name: 5,5,7,12,12,14-Hexamethyl-1,8-bis(4-nitrobenzyl)-1,4,8,11-tetraazacyclotetradecane
• Formula: C30 H46 N6 O4
• Calculated formula: C30 H46 N6 O4
• SMILES: [C@H]1(C)N(Cc2ccc(cc2)N(=O)=O)CCNC(C[C@H](C)N(Cc2ccc(N(=O)=O)cc2)CCNC(C1)(C)C)(C)C
• Title of publication: 5,5,7,12,12,14-Hexamethyl-1,8-bis(4-nitrobenzyl)-1,4,8,11-tetraazacyclotetradecane
• Authors of publication: Gayathri, K.; Sathya, S.; Usha, G.; Ramanjaneya Reddy, G.; Balasubramanian, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: o50
• a: 8.6407 ± 0.0004 Å
• b: 9.1433 ± 0.0003 Å
• c: 11.0008 ± 0.0005 Å
• α: 107.742 ± 0.002°
• β: 104.898 ± 0.002°
• γ: 102.372 ± 0.002°
• Cell volume: 758.45 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0755
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1848
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes