Crystallography Open Database

Information card for entry 4119604

4119603 << 4119604 >> 4119605

Preview

Coordinates	4119604.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.89 H3.56 N0.44 O0.67 S0.22
Calculated formula	C2.88889 H3.77778 N0.444444 O0.666667 S0.222222
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	12.234 ± 0.002 Å
b	9.017 ± 0.004 Å
c	13.423 ± 0.003 Å
α	90°
β	107.322 ± 0.004°
γ	90°
Cell volume	1413.6 ± 0.7 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	0.0799
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1338
Weighted residual factors for all reflections included in the refinement	0.2012
Goodness-of-fit parameter for all reflections included in the refinement	1.37
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
178967 (current)	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 4/11/96.	4119604.cif
103779	2014-03-07	cif/ Adding structures of 4119604 via cif-deposit CGI script.	4119604.cif