Crystallography Open Database

Information card for entry 7249663

Preview

Coordinates	7249663.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Phpm
Chemical name	TAC-HMTA
Formula	C18 H30 N14 S6
Calculated formula	C18 H30 N14 S6
Title of publication	Two stacking types of three-dimensional cocrystal structures based on multiple hydrogen bonds
Authors of publication	Yan, Wenjin; Wang, Tianwei; Hu, Yingxin; Chen, Longming; Wang, Peng; Pang, Chaoran; Lu, Rongwen; Zhang, Shufen
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	2
Pages of publication	269 - 276
a	9.6534 ± 0.0018 Å
b	9.6534 ± 0.0018 Å
c	16.438 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	1326.6 ± 0.5 Å³
Cell temperature	120.15 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	4
Space group number	186
Hermann-Mauguin space group symbol	P 63 m c
Hall space group symbol	P 6c -2c
Residual factor for all reflections	0.0598
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1058
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
298198 (current)	2025-03-04	cif/ Updating files of 7249663 Original log message: Adding full bibliography for 7249663.cif.	7249663.cif
296220	2024-12-05	cif/ Adding structures of 7249663 via cif-deposit CGI script.	7249663.cif