Information card for entry 4505250

Structure parameters

• Common name: methoxynitrospiropyran 1b
• Chemical name: 3',3'-dimethyl-6-methoxy-8-nitro-1'-phenylspiro[2H-1-benzopyran-2,2'-indoline
• Formula: C25 H22 N2 O4
• Calculated formula: C25 H22 N2 O4
• Title of publication: Using Spiropyran Fragment Superposition To Assign the EPR Spectrum of Localized Triplet Excitation on a Distorted Aromatic Nitro Group†
• Authors of publication: Vary, Michael W.; McBride, J. Michael
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2036
• a: 8.179 ± 0.005 Å
• b: 15.831 ± 0.003 Å
• c: 16.908 ± 0.007 Å
• α: 90°
• β: 101.67 ± 0.04°
• γ: 90°
• Cell volume: 2144 ± 1.7 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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 significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.058
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No