Crystallography Open Database

Information card for entry 7250863

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Coordinates	7250863.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H15 N O5
Calculated formula	C12 H15 N O5
Title of publication	Pyrrolidin-1-ium-2-carboxylate·4-hydroxybenzoic acid co-crystal: a novel phase-matchable acentric organic material for efficient second-harmonic generation
Authors of publication	Karthick, Subramani; Li, Bing-Xiang; Sridhar, Balasubramanian; Aya, Satoshi; Brahadeeswaran, Srinivasan
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	39
Pages of publication	6449 - 6461
a	5.9429 ± 0.0004 Å
b	11.8071 ± 0.0008 Å
c	18.0729 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1268.15 ± 0.15 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
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	0.0687
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1504
Goodness-of-fit parameter for all reflections included in the refinement	1.243
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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