Information card for entry 1561776

Structure parameters

• Formula: C35 H32 B Cl2 Cu N4 P2 S
• Calculated formula: C35 H32 B Cl2 Cu N4 P2 S
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3c([P]1(c1ccccc1)c1ccccc1)csc3)[n]1n(ccc1)[BH2]n1[n]2ccc1.ClCCl
• Title of publication: Mechanochromic properties in a mononuclear Cu(I) complex without cuprophilic interactions.
• Authors of publication: Yu, Xiao; Li, Xiaoyue; Cai, Zelun; Sun, Lingzhi; Wang, Chengbo; Rao, Haixia; Wei, Chen; Bian, Zuqiang; Jin, Qionghua; Liu, Zhiwei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 41
• Pages of publication: 5082 - 5085
• a: 9.4427 ± 0.0002 Å
• b: 38.5575 ± 0.0006 Å
• c: 9.5037 ± 0.0002 Å
• α: 90°
• β: 94.951 ± 0.002°
• γ: 90°
• Cell volume: 3447.26 ± 0.12 ų
• Cell temperature: 172.99 ± 0.1 K
• Ambient diffraction temperature: 172.99 ± 0.1 K
• Number of distinct elements: 8
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.2125
• Weighted residual factors for all reflections included in the refinement: 0.2166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No