Crystallography Open Database

Information card for entry 7244163

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Coordinates	7244163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H13 N O3
Calculated formula	C9 H13 N O3
Title of publication	The bending behavior of an L-phenylalanine monohydrate soft crystal <i>via</i> reversible hydrogen bond rupture and remodeling.
Authors of publication	Gong, Yaxiang; Wei, Yuanfeng; Gao, Yuan; Pang, Zunting; Zhang, Jianjun; Qian, Shuai
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2022
Journal volume	24
Journal issue	5
Pages of publication	3216 - 3221
a	13.0612 ± 0.0005 Å
b	5.4197 ± 0.0002 Å
c	13.8643 ± 0.0006 Å
α	90°
β	102.611 ± 0.002°
γ	90°
Cell volume	957.75 ± 0.07 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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