Crystallography Open Database

Information card for entry 7115545

Preview

Coordinates	7115545.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 N2 O
Calculated formula	C22 H16 N2 O
SMILES	n1c2ccccc2oc1/C=C/c1ccc2n(c3c(c2c1)cccc3)C
Title of publication	Emission enhancement of a coplanar π-conjugated gelator without any auxiliary substituents
Authors of publication	Xue, Pengchong; Yao, Boqi; Sun, Jiabao; Zhang, Zhenqi; Lu, Ran
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2014
Journal volume	50
Journal issue	71
Pages of publication	10284 - 10286
a	6.0815 ± 0.001 Å
b	12.774 ± 0.004 Å
c	21.916 ± 0.005 Å
α	75.04 ± 0.03°
β	82.36 ± 0.03°
γ	87.09 ± 0.03°
Cell volume	1630 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.2584
Residual factor for significantly intense reflections	0.1806
Weighted residual factors for significantly intense reflections	0.4853
Weighted residual factors for all reflections included in the refinement	0.5181
Goodness-of-fit parameter for all reflections included in the refinement	1.527
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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