Information card for entry 2242662

Structure parameters

• Chemical name: <i>trans</i>-Bis(ethylenediamine)(isothiocyanato)nitritocobalt(III) chloride monohydrate
• Formula: C5 H18 Cl Co N6 O3 S
• Calculated formula: C5 H18 Cl Co N6 O3 S
• SMILES: [Co]12(N(=O)=O)(N=C=S)([NH2]CC[NH2]1)[NH2]CC[NH2]2.[Cl-].O
• Title of publication: Investigation of solid-state photochemical nitro‒nitrito linkage isomerization: crystal structures of <i>trans</i>-bis(ethylenediamine)(isothiocyanato)nitritocobalt(III) salts: thiocyanate, chloride monohydrate, and perchlorate‒thiocyanate(0.75/0.25)
• Authors of publication: Ohba, Shigeru; Tsuchimoto, Masanobu; Kurachi, Saeko
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 10
• Pages of publication: 1526 - 1531
• a: 8.9059 ± 0.0004 Å
• b: 12.3302 ± 0.0005 Å
• c: 12.2915 ± 0.0005 Å
• α: 90°
• β: 92.295 ± 0.002°
• γ: 90°
• Cell volume: 1348.67 ± 0.1 ų
• Cell temperature: 301 K
• Ambient diffraction temperature: 301 K
• Number of distinct elements: 7
• 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: 0.0384
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes