Crystallography Open Database

Information card for entry 4119598

4119597 << 4119598 >> 4119599

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Structure parameters

Formula	C22 H26 N4 O4 S2
Calculated formula	C22 H26 N4 O4 S2
SMILES	s1c(N)nc2c(C)cccc12.s1c(nc2c(cccc12)C)N.OC(=O)CCCCC(=O)O
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	15.218 ± 0.002 Å
b	7.235 ± 0.004 Å
c	21.282 ± 0.003 Å
α	90°
β	95.068 ± 0.004°
γ	90°
Cell volume	2334 ± 1.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0643
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1217
Weighted residual factors for all reflections included in the refinement	0.1607
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4119598.cif
178966	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/95.	4119598.cif
174394	2016-01-12	cif/4 Fixing some Z values and formulae	4119598.cif
103772	2014-03-07	cif/ Adding structures of 4119598 via cif-deposit CGI script.	4119598.cif