Crystallography Open Database

Information card for entry 7126007

Preview

Coordinates	7126007.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H13 N3 O5
Calculated formula	C12 H13 N3 O5
SMILES	O(N=C1CCCCC1)c1c(N(=O)=O)cc(N(=O)=O)cc1
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	6.6674 ± 0.0001 Å
b	16.3925 ± 0.0003 Å
c	11.6108 ± 0.0002 Å
α	90°
β	101.031 ± 0.001°
γ	90°
Cell volume	1245.56 ± 0.04 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 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	0.0518
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	7126007.cif
248189	2020-02-15	cif/ Adding structures of 7126005, 7126006, 7126007 via cif-deposit CGI script.	7126007.cif