Information card for entry 7052471

Structure parameters

• Chemical name: 7,7-di(S(+)-2-(methoxy)pyrrolidino)-8,8-dicyanoquinodimethane
• Formula: C22 H28 N4 O2
• Calculated formula: C22 H28 N4 O2
• SMILES: O(C[C@H]1N(C(N2[C@@H](CCC2)COC)=C2C=CC(C=C2)=C(C#N)C#N)CCC1)C
• Title of publication: A charge density study of an intramolecular charge-transfer quinoid compound with strong NLO properties
• Authors of publication: Srinivasa Gopalan, R.; Kulkarni, Giridhar U.; Ravi, M.; Rao, C. N. R.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 9
• Pages of publication: 1108
• a: 9.2675 ± 0.0003 Å
• b: 8.1573 ± 0.0003 Å
• c: 13.8649 ± 0.0005 Å
• α: 90°
• β: 102.968 ± 0.001°
• γ: 90°
• Cell volume: 1021.42 ± 0.06 ų
• Cell temperature: 130 ± 1 K
• Ambient diffraction temperature: 130 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2382
• Residual factor for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections: 0.2175
• Weighted residual factors for significantly intense reflections: 0.1803
• Goodness-of-fit parameter for all reflections: 1.632
• Goodness-of-fit parameter for significantly intense reflections: 1.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No