Crystallography Open Database

Information card for entry 4512551

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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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4512551.cif
179672	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