Crystallography Open Database

Information card for entry 7126006

Preview

Coordinates	7126006.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H9 N3 O5
Calculated formula	C9 H9 N3 O5
SMILES	O(N=C(C)C)c1ccc(N(=O)=O)cc1N(=O)=O
Title of publication	Experimental evidence of chalcogen bonding at oxygen.
Authors of publication	Fellowes, Thomas; Harris, Benjamin L.; White, Jonathan M.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	22
Pages of publication	3313 - 3316
a	5.4911 ± 0.0001 Å
b	10.5173 ± 0.0002 Å
c	18.2619 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1054.65 ± 0.03 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
250161 (current)	2020-04-05	cif/ Updating files of 7126005, 7126006, 7126007 Original log message: Adding full bibliography for 7126005--7126007.cif.	7126006.cif
248189	2020-02-15	cif/ Adding structures of 7126005, 7126006, 7126007 via cif-deposit CGI script.	7126006.cif