Information card for entry 2212697

Structure parameters

• Chemical name: 4,6-Bis{2'-hydroxy-2',3'-dihydrospiro[cyclopropane-1,1'(1H)-inden]-3'- yl}isophthalonitrile
• Formula: C30 H24 N2 O2
• Calculated formula: C30 H24 N2 O2
• SMILES: O[C@H]1[C@H](c2c(cc(c(c2)[C@@H]2[C@@H](O)C3(c4ccccc24)CC3)C#N)C#N)c2c(C31CC3)cccc2
• Title of publication: 4,6-Bis{2'-hydroxy-2',3'-dihydrospiro[cyclopropane-1,1'(1<i>H</i>)-inden]-3'-yl}isophthalonitrile
• Authors of publication: Zhi-Feng Lu; Jian-Hua Xu; Jeannie Bee-Jan Teh; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1232 - o1234
• a: 12.1118 ± 0.0003 Å
• b: 15.3821 ± 0.0004 Å
• c: 16.6205 ± 0.0004 Å
• α: 90°
• β: 130.018 ± 0.002°
• γ: 90°
• Cell volume: 2371.42 ± 0.12 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• 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: 0.096
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes