Crystallography Open Database

Information card for entry 4508639

Preview

Coordinates	4508639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 N O4
Calculated formula	C8 H7 N O4
SMILES	O=N(=O)c1cc(ccc1OC)C=O
Title of publication	Polymorphism in 4-Methoxy-3-nitrobenzaldehyde
Authors of publication	Wishkerman, Sara; Bernstein, Joel; Stephens, Peter W.
Journal of publication	Crystal Growth & Design
Year of publication	2006
Journal volume	6
Journal issue	6
Pages of publication	1366
a	3.9139 ± 0.0005 Å
b	17.538 ± 0.002 Å
c	11.8693 ± 0.0016 Å
α	90°
β	90.079 ± 0.004°
γ	90°
Cell volume	814.73 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0569
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
179622 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86.	4508639.cif
96819	2014-01-29	cif/ Adding structures of 4508639 via cif-deposit CGI script.	4508639.cif