Crystallography Open Database

Information card for entry 7243768

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Coordinates	7243768.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 F N O2 S
Calculated formula	C13 H12 F N O2 S
Title of publication	Relationship between crystal shape and unit cell shape: crystal shape modification via co-crystallization toward SXRD-suitable crystals
Authors of publication	Okayasu, Misaki; Kikkawa, Shoko; Hikawa, Hidemasa; Azumaya, Isao
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	44
Pages of publication	7760 - 7770
a	9.175 ± 0.0005 Å
b	5.9502 ± 0.0003 Å
c	22.5 ± 0.0013 Å
α	90°
β	95.764 ± 0.005°
γ	90°
Cell volume	1222.13 ± 0.12 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	6
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	0.0697
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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