Information card for entry 2222451

Structure parameters

• Chemical name: (4<i>Z</i>,6<i>Z</i>,12<i>Z</i>,14<i>Z</i>)-2,10-Dimethyl-2,8,10,16- tetrahydrodipyrazolo[3,4-<i>e</i>:3',4'- <i>l</i>][1,2,4,8,9,11]hexaazacyclotetradecine-4,12-diamine
• Formula: C12 H16 N12
• Calculated formula: C12 H16 N12
• SMILES: c12c(cn(C)n1)C(=NN=CNc1c(cn(C)n1)C(=NN=CN2)N)N
• Title of publication: (4<i>Z</i>,6<i>Z</i>,12<i>Z</i>,14<i>Z</i>)-2,10-Dimethyl-2,8,10,16-tetrahydrodipyrazolo[3,4-<i>e</i>:3',4'-<i>l</i>][1,2,4,8,9,11]hexaazacyclotetradecine-4,12-diamine
• Authors of publication: Dolzhenko, Anton V.; Pastorin, Giorgia; Dolzhenko, Anna V.; Tan, Geok Kheng; Koh, Lip Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1578 - o1579
• a: 7.147 ± 0.0006 Å
• b: 7.5593 ± 0.0007 Å
• c: 13.9174 ± 0.0013 Å
• α: 90°
• β: 91.866 ± 0.003°
• γ: 90°
• Cell volume: 751.51 ± 0.12 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0853
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes