Information card for entry 4347223

Structure parameters

• Formula: C45 H45 Br0.99 Ni
• Calculated formula: C45 H45 Br0.9903 Ni
• Title of publication: Pentaarylcyclopentadienyl Iron, Cobalt, and Nickel Halides.
• Authors of publication: Chakraborty, Uttam; Modl, Moritz; Mühldorf, Bernd; Bodensteiner, Michael; Demeshko, Serhiy; van Velzen, Niels J. C.; Scheer, Manfred; Harder, Sjoerd; Wolf, Robert
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 3065 - 3074
• a: 12.3278 ± 0.0006 Å
• b: 14.0042 ± 0.0006 Å
• c: 14.1264 ± 0.0006 Å
• α: 93.205 ± 0.004°
• β: 115.813 ± 0.004°
• γ: 116.063 ± 0.004°
• Cell volume: 1877.8 ± 0.2 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No