Crystallography Open Database

Information card for entry 7246448

Preview

Coordinates	7246448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H18 N6 O6 Se3
Calculated formula	C27 H18 N6 O6 Se3
SMILES	[se]1nc2c(n1)cccc2.[se]1nc2c(n1)cccc2.[se]1nc2c(n1)cccc2.OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O
Title of publication	On the inverse correlation between the hydrogen bond strength and chalcogen bond strength in the cyclic supramolecular heterosynthon [–Se–N]⋯[HOOC–]
Authors of publication	Lan, Honghong; Miao, Shaobin; Zhang, Yu; Wang, Weizhou
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	14
Pages of publication	2159 - 2164
a	3.9284 ± 0.0002 Å
b	26.3154 ± 0.0012 Å
c	13.1324 ± 0.0006 Å
α	90°
β	91.977 ± 0.004°
γ	90°
Cell volume	1356.79 ± 0.11 Å³
Cell temperature	291 K
Ambient diffraction temperature	291 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.066
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1107
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation probe	x-ray
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
282338 (current)	2023-04-04	cif/ Updating files of 7246446, 7246447, 7246448 Original log message: Adding full bibliography for 7246446--7246448.cif.	7246448.cif
281919	2023-03-17	cif/ Adding structures of 7246446, 7246447, 7246448 via cif-deposit CGI script.	7246448.cif