Crystallography Open Database

Information card for entry 8105794

Preview

Coordinates	8105794.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2,4-Pentanedione Bis(2,4-dinitrophenylhydrazone)
Formula	C17 H16 N8 O8
Calculated formula	C17 H16 N8 O8
SMILES	c1(cc(c(cc1)N/N=C(C)/C/C(C)=N/Nc1ccc(cc1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O
Title of publication	Crystal structure of 2,4-pentanedione bis(2,4-dinitrophenylhydrazone), C17H16N8O8
Authors of publication	Akpan, Ekemini D.; Zamisa, Sizwe J.; Omondi, Bernard
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	234
Journal issue	4
Pages of publication	603 - 604
a	13.2406 ± 0.0003 Å
b	21.0883 ± 0.0005 Å
c	7.1364 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1992.64 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0301
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0802
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
277995 (current)	2022-09-20	cif/ Adding structures of 8105794 via cif-deposit CGI script.	8105794.cif