Crystallography Open Database

Information card for entry 7243772

Preview

Coordinates	7243772.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H10 F3 N O2 S
Calculated formula	C13 H10 F3 N O2 S
SMILES	S(=O)(=O)(Nc1ccccc1)c1ccc(cc1)C(F)(F)F
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	5.0813 ± 0.0004 Å
b	20.4639 ± 0.0013 Å
c	12.2504 ± 0.0009 Å
α	90°
β	90.757 ± 0.006°
γ	90°
Cell volume	1273.72 ± 0.16 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	0.0766
Residual factor for significantly intense reflections	0.0676
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.1812
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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