Information card for entry 1514747

Structure parameters

• Common name: HP.BPE-m-dichlorobenzene
• Chemical name: 1-(2,4,6-Trihydroxyphenyl)heptan-1-one trans-1,2-bis(4-pyridyl)ethene 1,3-dichlorobenzene
• Formula: C31 H32 Cl2 N2 O4
• Calculated formula: C31 H32 Cl2 N2 O4
• SMILES: Oc1cc(c(c(c1)O)C(=O)CCCCCC)O.c1cnccc1/C=C/c1ccncc1.c1c(cccc1Cl)Cl
• Title of publication: From co-crystals to functional thin films: photolithography using [2+2] photodimerization
• Authors of publication: Ghorai, Suman; Sumrak, Joseph C.; Hutchins, Kristin M.; Bučar, Dejan-Krešimir; Tivanski, Alexei V.; MacGillivray, Leonard R.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 4304
• a: 8.3666 ± 0.0009 Å
• b: 10.8236 ± 0.0011 Å
• c: 17.2119 ± 0.0018 Å
• α: 84.42 ± 0.006°
• β: 79.713 ± 0.005°
• γ: 75.288 ± 0.006°
• Cell volume: 1481.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1585
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.2737
• Weighted residual factors for all reflections included in the refinement: 0.3185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No