Crystallography Open Database

Information card for entry 7243761

Preview

Coordinates	7243761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H14 Cl N O4 S
Calculated formula	C14 H14 Cl N O4 S
SMILES	Clc1cccc(S(=O)(=O)Nc2ccc(OC)c(OC)c2)c1
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	8.4505 ± 0.0004 Å
b	13.524 ± 0.0006 Å
c	13.0184 ± 0.0006 Å
α	90°
β	100.599 ± 0.005°
γ	90°
Cell volume	1462.42 ± 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	0.062
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.0969
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
271160 (current)	2021-12-07	cif/ Updating files of 7243759, 7243760, 7243761, 7243762, 7243763, 7243764, 7243765, 7243766, 7243767, 7243768, 7243769, 7243770, 7243771, 7243772, 7243773, 7243774, 7243775, 7243776 Original log message: Adding full bibliography for 7243759--7243776.cif.	7243761.cif
270112	2021-10-29	cif/ Adding structures of 7243759, 7243760, 7243761, 7243762, 7243763, 7243764, 7243765, 7243766, 7243767, 7243768, 7243769, 7243770, 7243771, 7243772, 7243773, 7243774, 7243775, 7243776 via cif-deposit CGI script.	7243761.cif