Crystallography Open Database

Information card for entry 7045679

Preview

Structure parameters

Formula	C7 H10 N6 S
Calculated formula	C7 H10 N6 S
Title of publication	A luminescent supramolecular Cu<sub>2</sub>I<sub>2</sub>(NH<sub>3</sub>)<sub>2</sub>-sandwiched Cu<sub>3</sub>(pyrazolate)<sub>3</sub> adduct as a temperature sensor.
Authors of publication	Zhan, Shun-Ze; Jiang, Xia; Zheng, Ji; Huang, Xin-Da; Chen, Guang-Hui; Li, Dan
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2018
Journal volume	47
Journal issue	11
Pages of publication	3679 - 3683
a	8.9716 ± 0.0004 Å
b	6.9908 ± 0.0004 Å
c	16.3989 ± 0.0006 Å
α	90°
β	97.259 ± 0.004°
γ	90°
Cell volume	1020.27 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0549
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.1359
Weighted residual factors for all reflections included in the refinement	0.1502
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7045679.cif
229995	2019-11-17	cif/ Updating files of 7045679, 7045680, 7045681 Original log message: Adding full bibliography for 7045679--7045681.cif.	7045679.cif
206570	2018-02-22	cif/ Adding structures of 7045679, 7045680, 7045681 via cif-deposit CGI script.	7045679.cif