Information card for entry 7029452

Structure parameters

• Formula: C38 H50 N18 Ni2 O6
• Calculated formula: C38 H50 N18 Ni2 O6
• SMILES: CC[NH]1CC[N]2[Ni]341(Oc1c(C=2)cccc1OC)[n]1ccncc1c1n3[n](nn1)[Ni]123([NH](CC)CC[N]1=Cc1c(O2)c(OC)ccc1)[n]1ccncc1c1n3[n]4nn1.C(#N)C.C(#N)C.O.O
• Title of publication: Novel tandem synthesis of bis(μ-NN'-tetrazolate) bridged dinuclear nickel(ii) Schiff base complex via [3 + 2] cyclo-addition at ambient condition.
• Authors of publication: Das, Mithun; Harms, Klaus; Chattopadhyay, Shouvik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 15
• Pages of publication: 5643 - 5647
• a: 13.3833 ± 0.0008 Å
• b: 9.8759 ± 0.0006 Å
• c: 17.7659 ± 0.0011 Å
• α: 90°
• β: 110.16 ± 0.001°
• γ: 90°
• Cell volume: 2204.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No