Crystallography Open Database

Information card for entry 7246446

Preview

Coordinates	7246446.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H9 N3 O4 Se
Calculated formula	C13 H9 N3 O4 Se
SMILES	[se]1nc2c(n1)cccc2.OC(=O)c1cc(N(=O)=O)ccc1
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	6.6846 ± 0.0002 Å
b	7.0498 ± 0.0002 Å
c	15.0256 ± 0.0004 Å
α	97.105 ± 0.002°
β	94.771 ± 0.002°
γ	109.331 ± 0.003°
Cell volume	657.18 ± 0.04 Å³
Cell temperature	290 K
Ambient diffraction temperature	290 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0663
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	7246446.cif
281919	2023-03-17	cif/ Adding structures of 7246446, 7246447, 7246448 via cif-deposit CGI script.	7246446.cif