Crystallography Open Database

Information card for entry 7156799

Preview

Coordinates	7156799.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N4 O9 S
Calculated formula	C21 H20 N4 O9 S
Title of publication	Synthesis of cyclic gem-dinitro compounds via radical nitration of 1,6-diynes with Fe(NO<sub>3</sub>)<sub>3</sub>·9H<sub>2</sub>O.
Authors of publication	Yi, Xiaofei; Chen, Kai; Chen, Wei; Chen, Wanzhi; Liu, Miaochang; Wu, Huayue
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	19
Pages of publication	4725 - 4728
a	16.1433 ± 0.0007 Å
b	9.795 ± 0.0004 Å
c	16.3549 ± 0.0007 Å
α	90°
β	114.957 ± 0.002°
γ	90°
Cell volume	2344.62 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1113
Residual factor for significantly intense reflections	0.0805
Weighted residual factors for significantly intense reflections	0.2259
Weighted residual factors for all reflections included in the refinement	0.2554
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7156799.html