Crystallography Open Database

Information card for entry 7130548

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Coordinates	7130548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H19 N O4 S
Calculated formula	C13 H19 N O4 S
Title of publication	Chemical Design Homochiral Heterocyclic Organic Ferroelectric Crystals
Authors of publication	Song, Xian-Jiang; Tang, Shu-Yu; Chen, Xiao-Gang; Ai, Yong
Journal of publication	Chemical Communications
Year of publication	2022
a	7.746 ± 0.0002 Å
b	7.0232 ± 0.0001 Å
c	12.3152 ± 0.0003 Å
α	90°
β	98.185 ± 0.002°
γ	90°
Cell volume	663.14 ± 0.03 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.048
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1243
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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