Crystallography Open Database

Information card for entry 7249945

Preview

Coordinates	7249945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H48 Cl6 N12
Calculated formula	C54 H48 Cl6 N12
Title of publication	Structural diversity in 1D hydrogen-bonded chains assembled through bis(triazole) self-association
Authors of publication	Smith, Jordan N.; White, Nicholas G.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	11
Pages of publication	1568 - 1574
a	10.6444 ± 0.0003 Å
b	49.445 ± 0.0013 Å
c	11.034 ± 0.0004 Å
α	90°
β	115.695 ± 0.004°
γ	90°
Cell volume	5233.1 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0873
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1716
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298858 (current)	2025-04-05	cif/ Updating files of 7249942, 7249943, 7249944, 7249945 Original log message: Adding full bibliography for 7249942--7249945.cif.	7249945.cif
297710	2025-02-13	cif/ Adding structures of 7249942, 7249943, 7249944, 7249945 via cif-deposit CGI script.	7249945.cif