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Information card for entry 4513667
Preview
Coordinates | 4513667.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H27 I N2 |
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Calculated formula | C25 H27 I N2 |
SMILES | [I-].c12c([N+](=C(/C=C/c3ccc(cc3)N(C)C)\C2(C)C)C)ccc2c1cccc2 |
Title of publication | Engineering of Organic Chromophores with Large Second-Order Optical Nonlinearity and Superior Crystal Growth Ability |
Authors of publication | Chen, Honghong; Ma, Qi; Zhou, Yuqiao; Yang, Zhou; Jazbinsek, Mojca; Bian, Yongzhong; Ye, Ning; Wang, Dong; Cao, Hui; He, Wanli |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 11 |
Pages of publication | 5560 |
a | 7.3145 ± 0.0012 Å |
b | 12.604 ± 0.0014 Å |
c | 12.3506 ± 0.0019 Å |
α | 90° |
β | 106.747 ± 0.016° |
γ | 90° |
Cell volume | 1090.3 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.0314 |
Residual factor for significantly intense reflections | 0.026 |
Weighted residual factors for significantly intense reflections | 0.0551 |
Weighted residual factors for all reflections included in the refinement | 0.0568 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.