Crystallography Open Database

Information card for entry 2311097

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Structure parameters

Formula	C18 H16 N2 O6 S2
Calculated formula	C18 H16 N2 O6 S2
SMILES	S1[C@@]23N(C(=O)[C@@]4(S1)N(C2=O)[C@H]1[C@H](C4)C(=O)C=C[C@@H]1O)[C@H]1[C@H](C3)C(=O)C=C[C@@H]1O
Title of publication	Reducing dynamical electron scattering reveals hydrogen atoms
Authors of publication	Clabbers, Max T. B.; Gruene, Tim; van Genderen, Eric; Abrahams, Jan Pieter
Journal of publication	Acta Crystallographica Section A
Year of publication	2019
Journal volume	75
Journal issue	1
Pages of publication	82 - 93
a	10.996 ± 0.002 Å
b	12.452 ± 0.002 Å
c	13.218 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1809.8 ± 0.6 Å³
Cell temperature	77 K
Ambient diffraction temperature	77 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1721
Residual factor for significantly intense reflections	0.1543
Weighted residual factors for significantly intense reflections	0.376
Weighted residual factors for all reflections included in the refinement	0.3896
Goodness-of-fit parameter for all reflections included in the refinement	1.109
Diffraction radiation wavelength	0.02508 Å
Diffraction radiation type	Electrondiffraction
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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