Information card for entry 7029899

Structure parameters

• Formula: C38 H52 Cl N4 O5 Re
• Calculated formula: C38 H52 Cl N4 O5 Re
• SMILES: [Re]1([n]2cccc3c2c2[n]1cccc2NC1(N3)CC[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2O)C)C1)C)(Cl)(C#[O])(C#[O])C#[O].O(C(C)C)C(C)C
• Title of publication: Luminescent rhenium fac-tricarbonyl-containing complexes of androgenic oxo-steroids.
• Authors of publication: Bullock, Sam; Hallett, Andrew J.; Harding, Lindsay P.; Higginson, Joshua J.; Piela, Sean A. F.; Pope, Simon J. A.; Rice, Craig R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 48
• Pages of publication: 14690 - 14696
• a: 12.8902 ± 0.0007 Å
• b: 10.9298 ± 0.0005 Å
• c: 13.7766 ± 0.0007 Å
• α: 90°
• β: 109.186 ± 0.001°
• γ: 90°
• Cell volume: 1833.14 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No