Crystallography Open Database

Information card for entry 7054592

Preview

Coordinates	7054592.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 N O4 S
Calculated formula	C16 H17 N O4 S
SMILES	S(c1ccc(cc1)C)Cc1cc(OC)c(cc1N(=O)=O)OC
Title of publication	Bimolecular photoactivation of NBD fluorescence
Authors of publication	Ragab, Sherif Shaban; Swaminathan, Subramani; Garcia-Amorós, Jaume; Captain, Burjor; Raymo, Françisco M.
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	3
Pages of publication	1570
a	15.7805 ± 0.0009 Å
b	5.0908 ± 0.0003 Å
c	21.06 ± 0.0013 Å
α	90°
β	110.851 ± 0.001°
γ	90°
Cell volume	1581.06 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0523
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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