Information card for entry 2205164

Structure parameters

• Common name: Dibenzyl 5-(2-chloroethyl)-3,7-diethyl-2,8-dimethyldipyrromethane-1,9-dicarboxylate
• Chemical name: dibenzyl 3,3'-diethyl-4,4'-dimethyl-2,2'-(3-chloropropane-1,1-diyl)dipyrrole- 5,5'-dicarboxylate
• Formula: C33 H37 Cl N2 O4
• Calculated formula: C33 H37 Cl N2 O4
• SMILES: [nH]1c(c(c(c1C(c1[nH]c(c(c1CC)C)C(=O)OCc1ccccc1)CCCl)CC)C)C(=O)OCc1ccccc1
• Title of publication: Dibenzyl 5-(2-chloroethyl)-3,7-diethyl-2,8-dimethyldipyrromethane-1,9-dicarboxylate
• Authors of publication: Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o506 - o508
• a: 8.514 ± 0.004 Å
• b: 13.361 ± 0.006 Å
• c: 14.02 ± 0.005 Å
• α: 92.84 ± 0.03°
• β: 101.53 ± 0.03°
• γ: 105.96 ± 0.03°
• Cell volume: 1493.2 ± 1.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.0622
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes