Crystallography Open Database

Information card for entry 8105689

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Coordinates	8105689.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H11 N O4
Calculated formula	C6 H11 N O4
Title of publication	Crystal structure of 4-methyl-4-nitropentanoic acid, C6H11NO4
Authors of publication	Tong, Hongjuan; Tang, Wenqiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	3
Pages of publication	335 - 337
a	19.1903 ± 0.0007 Å
b	18.4525 ± 0.0006 Å
c	9.2197 ± 0.0003 Å
α	90°
β	95.879 ± 0.001°
γ	90°
Cell volume	3247.61 ± 0.19 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1194
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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