Crystallography Open Database

Information card for entry 7156797

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Coordinates	7156797.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O9 S
Calculated formula	C28 H26 N2 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	10.9913 ± 0.0008 Å
b	20.6489 ± 0.0012 Å
c	12.3839 ± 0.0008 Å
α	90°
β	99.075 ± 0.006°
γ	90°
Cell volume	2775.4 ± 0.3 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	0.1144
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1751
Weighted residual factors for all reflections included in the refinement	0.2127
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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