Crystallography Open Database

Information card for entry 8104693

Preview

Coordinates	8104693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H9 Cl N2 O7
Calculated formula	C6 H9 Cl N2 O7
Title of publication	The crystal structure of 3-amino-5-carboxypyridin-1-ium perchlorate monohydrate, C6H9ClN2O7
Authors of publication	Hou, Siyu; Ren, Penggang; Zeng, Yan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	4
Pages of publication	727 - 728
a	6.8667 ± 0.0004 Å
b	7.5196 ± 0.0004 Å
c	10.0908 ± 0.0005 Å
α	74.237 ± 0.002°
β	81.603 ± 0.003°
γ	88.888 ± 0.003°
Cell volume	495.95 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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