Information card for entry 2013752

Structure parameters

• Chemical name: Tribiguanidomanganese(iV) biguuanidium hexanitrate
• Formula: C8 H30 Mn N26 O18
• Calculated formula: C8 H30 Mn N26 O18
• SMILES: [Mn]123([NH]=C(N)NC(=[NH]1)N)([NH]=C(N)NC(=[NH]2)N)[NH]=C(N)NC(=[NH]3)N.NC(=[NH2+])NC(=[NH2+])N.N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-]
• Title of publication: Cocrystal of the [Mn^IV^(C~2~H~7~N~5~)~3~]^4+^ ion and biguanidium: a double hydrogen-bond interaction with guanidinium-recognizing anions
• Authors of publication: Lu, Liping; Zhu, Miaoli; Yang, Pin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: m18 - m20
• a: 9.4222 ± 0.0019 Å
• b: 12.803 ± 0.003 Å
• c: 14.452 ± 0.003 Å
• α: 105.673 ± 0.002°
• β: 104.037 ± 0.002°
• γ: 104.891 ± 0.002°
• Cell volume: 1528.3 ± 0.6 ų
• Cell temperature: 184 ± 2 K
• Ambient diffraction temperature: 184 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes