Information card for entry 2238649

Structure parameters

• Chemical name: Tricarbonylchlorido(6',7'-dihydro-5'<i>H</i>-spiro[cyclohexane-1,6'-dipyrido[3,2-<i>d</i>:2',3'-<i>f</i>][1,3]diazepine]-κ^2^<i>N</i>^1^,<i>N</i>^11^)rhenium(I)
• Formula: C19 H18 Cl N4 O3 Re
• Calculated formula: C19 H18 Cl N4 O3 Re
• SMILES: [Re]1(Cl)([n]2c3c(NC4(Nc5c3[n]1ccc5)CCCCC4)ccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Tricarbonylchlorido(6',7'-dihydro-5'<i>H</i>-spiro[cyclohexane-1,6'-dipyrido[3,2-<i>d</i>:2',3'-<i>f</i>][1,3]diazepine]-κ^2^<i>N</i>^1^,<i>N</i>^11^)rhenium(I)
• Authors of publication: Clegg, Oliver R.; Harding, Lindsay P.; Miller, John W.; Rice, Craig R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: m527
• a: 12.6794 ± 0.0006 Å
• b: 11.904 ± 0.0006 Å
• c: 12.7732 ± 0.0006 Å
• α: 90°
• β: 97.066 ± 0.001°
• γ: 90°
• Cell volume: 1913.29 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0408
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0479
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No