Crystallography Open Database

Information card for entry 7126005

Preview

Coordinates	7126005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N3 O5
Calculated formula	C14 H17 N3 O5
SMILES	O(c1c(N(=O)=O)cc(N(=O)=O)cc1)/N=C1/C(C)(C)CCCC1
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	7.1763 ± 0.0001 Å
b	28.9373 ± 0.0004 Å
c	7.067 ± 0.0001 Å
α	90°
β	92.186 ± 0.001°
γ	90°
Cell volume	1466.48 ± 0.04 Å³
Cell temperature	130 ± 0.2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0498
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1236
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	7126005.cif
248189	2020-02-15	cif/ Adding structures of 7126005, 7126006, 7126007 via cif-deposit CGI script.	7126005.cif