Crystallography Open Database

Information card for entry 2300696

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Structure parameters

Formula	C6 H10 O5
Calculated formula	C6 H10 O5
SMILES	[C@@H]1([C@@H]([C@H]2OC[C@@H]([C@@H]1O)O2)O)O
Title of publication	Growth and characterization of large centimetre-size levoglucosan single crystals
Authors of publication	Lu, Guihua; Zhou, Hengwei; Wei, Lai; Zhao, Xingyu; Li, Zhipeng; Huang, Yineng
Journal of publication	Journal of Applied Crystallography
Year of publication	2023
Journal volume	56
Journal issue	2
Pages of publication	468 - 476
a	6.6601 ± 0.0017 Å
b	7.5006 ± 0.0019 Å
c	13.26 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	662.4 ± 0.3 Å³
Cell temperature	246 ± 2 K
Ambient diffraction temperature	246.15 K
Number of distinct elements	3
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	0.0365
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0655
Weighted residual factors for all reflections included in the refinement	0.0683
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
282411 (current)	2023-04-05	cif/ hkl/ Adding structures of 2300695, 2300696, 2300697 via cif-deposit CGI script.	2300696.cif 2300696.hkl