Information card for entry 1505101

Structure parameters

• Common name: 7,7-bis(4-bromoanilino)-8,8-dicyanoquinodimethane
• Chemical name: 7,7-bis(4-bromoanilino)-8,8-dicyanoquinodimethane
• Formula: C28 H14 Br2 N6 O2
• Calculated formula: C28 H14 Br2 N6 O2
• SMILES: C(=O)N(C)C.c1c(Br)ccc(NC(Nc2ccc(Br)cc2)=C2C=CC(=C(C#N)C#N)C=C2)c1.CN(C)C=O
• Title of publication: Formation and Growth of Molecular Nanocrystals Probed by their Optical Properties
• Authors of publication: Patra, A.; Hebalkar, N.; Sreedhar, B.; Radhakrishnan, T.P.
• Journal of publication: Journal of Physical Chemistry C
• Year of publication: 2007
• Journal volume: 111
• Journal issue: 44
• Pages of publication: 16184
• a: 9.2737 ± 0.0006 Å
• b: 12.4464 ± 0.0008 Å
• c: 14.1679 ± 0.0009 Å
• α: 94.581 ± 0.001°
• β: 107.837 ± 0.001°
• γ: 110.335 ± 0.001°
• Cell volume: 1427.54 ± 0.16 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: 0.0466
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No