Crystallography Open Database

Information card for entry 7156799

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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

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7156799.cif
225157	2019-11-08	cif/ Updating files of 7156797, 7156798, 7156799 Original log message: Adding full bibliography for 7156797--7156799.cif.	7156799.cif
214742	2019-04-24	cif/ Adding structures of 7156797, 7156798, 7156799 via cif-deposit CGI script.	7156799.cif