Crystallography Open Database

Information card for entry 8105642

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Coordinates	8105642.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Mono-Methyl terephthalate
Chemical name	4-(methoxycarbonyl)benzoic acid
Formula	C9 H8 O4
Calculated formula	C9 H8 O4
Title of publication	The crystal structure of 4-(methoxycarbonyl)benzoic acid, C9H8O4
Authors of publication	Li, Yong; Wang, Jingjing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	2
Pages of publication	349 - 350
a	4.8541 ± 0.0019 Å
b	5.88 ± 0.002 Å
c	29.194 ± 0.011 Å
α	90°
β	91.43 ± 0.005°
γ	90°
Cell volume	833 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.0525
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1259
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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