Information card for entry 7241152

Structure parameters

• Formula: C40 H35 B Cl F4 Fe N Ni O P2 S2
• Calculated formula: C40 H35 B Cl F4 Fe N Ni O P2 S2
• SMILES: [Ni]123456([Fe]78([S]1CN(c1ccc(Cl)cc1)C[S]27)([P](c1ccccc1)(c1ccccc1)C=C[P]8(c1ccccc1)c1ccccc1)C#[O])[cH]1[cH]4[cH]5[cH]6[cH]31.[B](F)(F)(F)[F-]
• Title of publication: Heterodinuclear nickel(ii)‒iron(ii) azadithiolates as structural and functional models for the active site of [NiFe]-hydrogenases
• Authors of publication: Song, Li-Cheng; Liu, Bei-Bei; Liu, Wen-Bo; Tan, Zheng-Lei
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 53
• Pages of publication: 32069 - 32077
• a: 17.861 ± 0.004 Å
• b: 11.063 ± 0.002 Å
• c: 22.252 ± 0.005 Å
• α: 90°
• β: 108.15 ± 0.03°
• γ: 90°
• Cell volume: 4178.1 ± 1.7 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 11
• 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: 0.0866
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No