Crystallography Open Database

Information card for entry 4512551

Preview

Coordinates	4512551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 N2 O5
Calculated formula	C6 H4 N2 O5
Title of publication	Charge Density Analysis of 2,6-Dinitrophenol
Authors of publication	Cenedese, Simone; Zhurov, Vladimir V.; Pinkerton, A. Alan
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	2
Pages of publication	875
a	12.4092 ± 0.0002 Å
b	4.6608 ± 0.0001 Å
c	11.8316 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	684.3 ± 0.02 Å³
Cell temperature	20 ± 0.05 K
Ambient diffraction temperature	20 ± 0.05 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	0.013
Residual factor for significantly intense reflections	0.012
Weighted residual factors for all reflections included in the refinement	0.012
Goodness-of-fit parameter for all reflections included in the refinement	1.404
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
179672 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/25.	4512551.cif
132767	2015-03-04	cif/ Updating files of 4512551 Original log message: Adding full bibliography for 4512551.cif.	4512551.cif
129731	2015-01-17	cif/ Adding structures of 4512551 via cif-deposit CGI script.	4512551.cif