Crystallography Open Database

Information card for entry 1560482

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Structure parameters

Formula	C42 H32 N2 O2
Calculated formula	C42 H32 N2 O2
SMILES	o1c(ncc1c1cc2c(cc1)c1c(C2(C)C)cccc1)c1c(O)ccc(c2ccc(N(c3ccccc3)c3ccccc3)cc2)c1
Title of publication	Mechanically induced single-molecule white-light emission of excited-state intramolecular proton transfer (ESIPT) materials
Authors of publication	Huang, Quan; Guo, Qiang; Lan, Jingbo; Su, Rongchuan; Ran, You; Yang, Yudong; Bin, Zhengyang; You, Jingsong
Journal of publication	Materials Horizons
Year of publication	2021
Journal volume	8
Journal issue	5
Pages of publication	1499 - 1508
a	10.5918 ± 0.0004 Å
b	11.6746 ± 0.0005 Å
c	13.726 ± 0.0005 Å
α	103.723 ± 0.003°
β	94.505 ± 0.003°
γ	107.201 ± 0.004°
Cell volume	1554.74 ± 0.12 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0616
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.149
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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