Crystallography Open Database

Information card for entry 7229691

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Structure parameters

Formula	C21.5 H18 F3 N5 O3.5 S2
Calculated formula	C21.5 H18 F3 N5 O3.5 S2
Title of publication	Cocrystal structure design for CH5134731 based on isomorphism
Authors of publication	Tanida, S.; Takata, N.; Takano, R.; Sakon, A.; Ueto, T.; Shiraki, K.; Kadota, K.; Tozuka, Y.; Ishigai, M.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	3
Pages of publication	362
a	11.2994 ± 0.0002 Å
b	20.5599 ± 0.0004 Å
c	10.11464 ± 0.00018 Å
α	90°
β	92.3835 ± 0.0008°
γ	90°
Cell volume	2347.74 ± 0.07 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229691.cif
229161	2019-11-17	cif/ Updating files of 7229690, 7229691, 7229692, 7229693 Original log message: Adding full bibliography for 7229690--7229693.cif.	7229691.cif
204173	2017-12-12	cif/ Adding structures of 7229690, 7229691, 7229692, 7229693 via cif-deposit CGI script.	7229691.cif