Crystallography Open Database

Information card for entry 7121480

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Structure parameters

Formula	C13 H12 O8 S
Calculated formula	C13 H12 O8 S
Title of publication	Model molecules to classify CHO hydrogen-bonds.
Authors of publication	Vibhute, Amol M.; Deva Priyakumar, U.; Ravi, Arthi; Sureshan, Kana M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	36
Pages of publication	4629 - 4632
a	7.8234 ± 0.0007 Å
b	9.9598 ± 0.0009 Å
c	9.9951 ± 0.0009 Å
α	107.61 ± 0.004°
β	102.745 ± 0.004°
γ	109.14 ± 0.004°
Cell volume	655.56 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0558
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.135
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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