Crystallography Open Database

Information card for entry 7115548

Preview

Coordinates	7115548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H18 N2 O S
Calculated formula	C23 H18 N2 O S
SMILES	S1c2ccccc2N(CC)c2ccc(cc12)/C=C/c1oc2ccccc2n1
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	13.69 ± 0.003 Å
b	21.558 ± 0.004 Å
c	6.2444 ± 0.0012 Å
α	90°
β	95.33 ± 0.03°
γ	90°
Cell volume	1834.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1214
Weighted residual factors for all reflections included in the refinement	0.1343
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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