Crystallography Open Database

Information card for entry 7248136

Preview

Coordinates	7248136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H14 N2 O3
Calculated formula	C10 H14 N2 O3
SMILES	N(C=O)(C)C.O=C(O)c1ccc(N)cc1
Title of publication	Crystallization of para-aminobenzoic acid forms from specific solvents
Authors of publication	Hussain, Mohammed Noorul; Van Meervelt, Luc; Van Gerven, Tom
Journal of publication	CrystEngComm
Year of publication	2024
Journal volume	26
Journal issue	11
Pages of publication	1647 - 1656
a	9.1603 ± 0.0007 Å
b	11.1181 ± 0.0008 Å
c	11.9004 ± 0.0009 Å
α	90°
β	110.772 ± 0.009°
γ	90°
Cell volume	1133.22 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.068
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1402
Weighted residual factors for all reflections included in the refinement	0.1563
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290901 (current)	2024-04-05	cif/ Updating files of 7248136 Original log message: Adding full bibliography for 7248136.cif.	7248136.cif
289809	2024-02-14	cif/ Adding structures of 7248136 via cif-deposit CGI script.	7248136.cif