Crystallography Open Database

Information card for entry 4119599

4119598 << 4119599 >> 4119600

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Coordinates	4119599.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H30 N4 O4 S2
Calculated formula	C24 H30 N4 O4 S2
SMILES	C(=O)(CCCCCCC(=O)O)O.c1(N)nc2c(cccc2C)s1.c1(N)nc2c(cccc2C)s1
Title of publication	Probing Hydrogen Bond Energies by Mass Spectrometry
Authors of publication	Hai-Feng Su; Lan Xue; Yun-Hua Li; Shui-Chao Lin; Yi-Mei Wen; Rong-Bin Huang; Su-Yuan Xie; Lan-Sun Zheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6122 - 6129
a	16.295 ± 0.002 Å
b	7.814 ± 0.004 Å
c	20.274 ± 0.003 Å
α	90°
β	93.692 ± 0.004°
γ	90°
Cell volume	2576.1 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0861
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.1387
Weighted residual factors for all reflections included in the refinement	0.1835
Goodness-of-fit parameter for all reflections included in the refinement	0.972
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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