Crystallography Open Database

Information card for entry 4509016

Preview

Coordinates	4509016.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H7 N O2
Calculated formula	C7 H7 N O2
SMILES	O=N(=O)c1cc(ccc1)C
Title of publication	Molecular and Crystal Structure of Low Melting Nitrotoluene Isomers
Authors of publication	Yakovenko, Andrey A.; Antipin, Mikhail Yu.; Timofeeva, Tatiana V.
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	1
Pages of publication	57
a	7.37 ± 0.004 Å
b	7.795 ± 0.004 Å
c	11.442 ± 0.006 Å
α	91.034 ± 0.011°
β	93.199 ± 0.01°
γ	90.452 ± 0.012°
Cell volume	656.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
179626 (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 4/50/90.	4509016.cif
97075	2014-01-29	cif/ Adding structures of 4509013, 4509014, 4509015, 4509016 via cif-deposit CGI script.	4509016.cif