Information card for entry 4346805

Structure parameters

• Formula: C48 H46 Cr2 N8
• Calculated formula: C48 H46 Cr2 N8
• SMILES: C1c2ccc3C(C)(C)c4n5c(cc4)C=[N]4c6cc(C)c(C)cc6[N]6=Cc7ccc8C(C)(C)c9n%10c(cc9)C=[N]([Cr]6%10n78)c6c(cc(c(c6)C)C)[N]=1[Cr]54n23.c1ccccc1
• Title of publication: Inter- versus Intramolecular Structural Manipulation of a Dichromium(II) Pacman Complex through Pressure Variation.
• Authors of publication: Stevens, Charlotte J.; Prescimone, Alessandro; Tuna, Floriana; McInnes, Eric J. L.; Parsons, Simon; Morrison, Carole A.; Arnold, Polly L.; Love, Jason B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 214 - 220
• a: 20.274 ± 0.002 Å
• b: 13.0829 ± 0.0016 Å
• c: 14.7075 ± 0.0018 Å
• α: 90°
• β: 118.194 ± 0.006°
• γ: 90°
• Cell volume: 3438.2 ± 0.7 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Ambient diffracton pressure: 3000000 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0813
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0057
• Diffraction radiation wavelength: 0.4859 Å
• Diffraction radiation type: Synchrotron-DiamondLightSourceBeamlineI19
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No