Crystallography Open Database

Information card for entry 2108052

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Structure parameters

Formula	C20 H24 N2 O11 S3
Calculated formula	C20 H24 N2 O11 S3
SMILES	[nH]1c(cc2C(=O)C(=O)c3nc(cc(c3c12)C(=O)O)C(=O)O)C(=O)O.S(C)(C)=O.S(C)(C)=O.S(C)(C)=O
Title of publication	Synthesis and crystal structure of pyrroloquinoline quinol (PQQH~2~) and pyrroloquinoline quinone (PQQ)
Authors of publication	Ikemoto, Kazuto; Mori, Shigeki; Mukai, Kazuo
Journal of publication	Acta Crystallographica Section B
Year of publication	2017
Journal volume	73
Journal issue	3
Pages of publication	489 - 497
a	6.901 ± 0.005 Å
b	12.371 ± 0.008 Å
c	28.674 ± 0.018 Å
α	90°
β	90°
γ	90°
Cell volume	2448 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0838
Residual factor for significantly intense reflections	0.0698
Weighted residual factors for significantly intense reflections	0.1701
Weighted residual factors for all reflections included in the refinement	0.1852
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
199045 (current)	2017-07-25	cif/ hkl/ Adding structures of 2108051, 2108052 via cif-deposit CGI script.	2108052.cif 2108052.hkl