Crystallography Open Database

Information card for entry 1554207

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Structure parameters

Formula	C40 H38 N2 O4
Calculated formula	C40 H38 N2 O4
SMILES	CC(C)c1ccc(cc1)c1cc2c(cc(c3ccc(cc3)C(C)C)n2c2ccc(cc2)C(=O)OC)n1c1ccc(cc1)C(=O)OC
Title of publication	A strategy for the molecular design of aggregation-induced emission units further modified by substituents
Authors of publication	Peng, Zhe; Ji, Yingchun; Huang, Zihan; Tong, Bin; Shi, Jianbing; Dong, Yuping
Journal of publication	Materials Chemistry Frontiers
Year of publication	2018
Journal volume	2
Journal issue	6
Pages of publication	1175
a	9.068 ± 0.004 Å
b	12.768 ± 0.005 Å
c	15.473 ± 0.006 Å
α	75.908 ± 0.007°
β	78.601 ± 0.008°
γ	75.752 ± 0.007°
Cell volume	1665.9 ± 1.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1789
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.216
Weighted residual factors for all reflections included in the refinement	0.2919
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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